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Screening compounds

Simplexolin

CAS 71328-57-9Formula C20H18O8Molar mass 386.36 g/mol
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Simplexolin chemical structure, C20H18O8, CAS 71328-57-9
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
71328-57-9
Formula
C20H18O8
Molar mass
386.36 g/mol
HS code
293299
Category
Screening compounds

What is Simplexolin?

Plain description, key identifiers and synonyms

Simplexolin is a chemical substance with the molecular formula C20H18O8 and a molar mass of 386.36 g/mol. Its CAS registry number is 71328-57-9. The IUPAC name is 5-[[(3R,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yloxy)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-1,3-benzodioxole.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
5-[[(3R,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yloxy)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-1,3-benzodioxole
CAS number
71328-57-9
Molecular formula
C20H18O8
InChIKey
XFIZIOXWCHEWOX-AFHBHXEDSA-N
InChI
InChI=1S/C20H18O8/c1-3-15-17(25-9-23-15)5-11(1)27-19-13-7-22-20(14(13)8-21-19)28-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1
Canonical SMILES
c1cc2c(cc1OC1OCC3C(Oc4ccc5c(c4)OCO5)OCC13)OCO2
Isomeric SMILES
C1[C@H]2[C@H](CO[C@@H]2OC3=CC4=C(C=C3)OCO4)[C@H](O1)OC5=CC6=C(C=C5)OCO6

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
386.36 g/molcalc.
Exact mass
386.1002 Dacalc.
LogP (octanol/water)
2.55calc.
Topological polar surface area
73.84 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
8calc.
Rotatable bonds
4calc.
Heavy atoms
28calc.
Rings
6calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.4calc.
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, c1cc2c(cc1OC1OCC3C(Oc4ccc5c(c4)OCO5)OCC13)OCO2

c1cc2c(cc1OC1OCC3C(Oc4ccc5c(c4)OCO5)OCC13)OCO2

6 rings, 28 atoms, the 5,5'-[Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(oxy)]bis(2H-1,3-benzodioxole) ring system.

1 other chemical share 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.

Simplexolin suppliers

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Simplexolin price

Indicative price range per kg from live supplier offers

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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 Simplexolin is traded under.

HS 2932.99Indicative HS code

Heterocyclic compounds with oxygen hetero-atom(s) only, other

World exports in 2024
$3.81B
+10.3% vs 2023, imports $7.05B
2019 to 2024
Top exporters
  1. China28.9%
  2. Switzerland * partner reported12.7%
  3. Germany7.8%
Top importers
  1. United States49.7%
  2. China11.9%
  3. India * partner reported3.3%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Simplexolin?

Simplexolin is a chemical substance with the molecular formula C20H18O8 and a molar mass of 386.36 g/mol. Its CAS registry number is 71328-57-9. The IUPAC name is 5-[[(3R,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yloxy)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-1,3-benzodioxole.

What is the CAS number of Simplexolin?

The CAS registry number of Simplexolin is 71328-57-9.

What is the molecular formula and weight of Simplexolin?

The molecular formula of Simplexolin is C20H18O8 and its molar mass is 386.36 g/mol.

What is Simplexolin used for?

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

Is Simplexolin hazardous?

No GHS hazard classification for Simplexolin 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 Simplexolin?

Simplexolin is usually classified under HS code 293299 (Heterocyclic compounds with oxygen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Simplexolin?

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What is the price of Simplexolin?

Suppliers quote Simplexolin 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 Simplexolin

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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