CompoundList
Sign in
Screening compounds

Aptosimon

Also known as Aptosimone, (3S,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo(3,4-c)furan-4-one, (3S,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one

CAS 61254-17-9Formula C20H16O7Molar mass 368.34 g/mol
Get quotes Safety data
Aptosimon chemical structure, C20H16O7, CAS 61254-17-9
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
61254-17-9
Formula
C20H16O7
Molar mass
368.34 g/mol
HS code
293220
Category
Screening compounds

What is Aptosimon?

Plain description, key identifiers and synonyms

Aptosimone has been reported in Vitex negundo.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(3S,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
CAS number
61254-17-9
Molecular formula
C20H16O7
InChIKey
UIPQDOWYNRWNGN-MDVLYUJXSA-N
InChI
InChI=1S/C20H16O7/c21-20-17-12(18(27-20)10-1-3-13-15(5-10)25-8-23-13)7-22-19(17)11-2-4-14-16(6-11)26-9-24-14/h1-6,12,17-19H,7-9H2/t12-,17-,18+,19+/m0/s1
Canonical SMILES
O=C1OC(c2ccc3c(c2)OCO3)C2COC(c3ccc4c(c3)OCO4)C12
Isomeric SMILES
C1[C@H]2[C@@H]([C@H](O1)C3=CC4=C(C=C3)OCO4)C(=O)O[C@@H]2C5=CC6=C(C=C5)OCO6

Synonyms

  • Aptosimone
  • (3S,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo(3,4-c)furan-4-one
  • (3S,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
  • (-)-aptosimon
  • (3S,3aR,6S,6aS)-3,6-Bis(benzo[d][1,3]dioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-one

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
368.34 g/molcalc.
Exact mass
368.0896 Dacalc.
LogP (octanol/water)
2.75calc.
Topological polar surface area
72.45 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
7calc.
Rotatable bonds
2calc.
Heavy atoms
27calc.
Rings
6calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.35calc.
Formal charge
0calc.
Stereocentres
4calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C1OC(c2ccc3c(c2)OCO3)C2COC(c3ccc4c(c3)OCO4)C12

O=C1OC(c2ccc3c(c2)OCO3)C2COC(c3ccc4c(c3)OCO4)C12

6 rings, 27 atoms.

No other chemical in our database has this scaffold.

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Aptosimon suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

No supplier listings yet

Post one free request and suppliers who make or trade Aptosimon can send you quotes. Your contact details stay private until you accept a quote.

Request quotesSell this chemical

Aptosimon price

Indicative price range per kg from live supplier offers

No published prices right now

Suppliers quote this chemical on request. Send one free request and compare quotes side by side.

Get latest price

Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Aptosimon is traded under.

HS 2932.20Indicative HS code

Lactones

World exports in 2024
$1.97B
−4.7% vs 2023, imports $2.07B
2019 to 2024
Top exporters
  1. China56.3%
  2. India * partner reported7.4%
  3. Germany7.3%
Top importers
  1. United States14.2%
  2. India * partner reported13.5%
  3. Brazil8.5%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Aptosimon is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Aptosimon, based on the data on this page

What is Aptosimon?

Aptosimone has been reported in Vitex negundo.

What is the CAS number of Aptosimon?

The CAS registry number of Aptosimon is 61254-17-9.

What is the molecular formula and weight of Aptosimon?

The molecular formula of Aptosimon is C20H16O7 and its molar mass is 368.34 g/mol.

What is Aptosimon used for?

Known uses and roles of Aptosimon include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Aptosimon hazardous?

No GHS hazard classification for Aptosimon is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Aptosimon?

Aptosimon is usually classified under HS code 293220 (Lactones). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Aptosimon?

Post a free request on CompoundList and suppliers of Aptosimon will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Aptosimon?

Suppliers quote Aptosimon on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Aptosimon

Get quotes for Aptosimon

Post one free request with your grade, quantity and destination. Matching suppliers send quotes you can compare side by side.
Post a request Sell Aptosimon
Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
Embed this structure on your websiteShow code

Paste this code into your page to show the 2D structure of Aptosimon with a 3D view, its CAS number where known and a link back to this page. Free to use with the link kept.

<iframe src="https://www.compoundlist.com/embed/structure/aptosimon-61254-17-9" title="Aptosimon structure on CompoundList" width="360" height="420" style="border:1px solid #E7E2DA;border-radius:12px;max-width:100%" loading="lazy" referrerpolicy="strict-origin-when-cross-origin"></iframe>
Preview the embed

Explore more in Screening compounds or HS code 293220

Price on request
Free quotes, contact stays private
Get quotes