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Screening compounds

Simplexoside

Also known as piperitol-4-O-glucoside, 4-[(1S,3aR,4S,6aR)-4-(2H-1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl beta-D-glucopyranoside

CAS 74061-78-2Formula C26H30O11Molar mass 518.52 g/mol
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Simplexoside chemical structure, C26H30O11, CAS 74061-78-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
74061-78-2
Formula
C26H30O11
Molar mass
518.52 g/mol
HS code
293299
Category
Screening compounds

What is Simplexoside?

Plain description, key identifiers and synonyms

Simplexoside is a glycoside and a lignan.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS number
74061-78-2 CAS number cross-checked
Molecular formula
C26H30O11
InChIKey
USVLFVSHBLNSOC-WMYFGKAISA-N
InChI
InChI=1S/C26H30O11/c1-31-18-6-12(3-5-17(18)36-26-23(30)22(29)21(28)20(8-27)37-26)24-14-9-33-25(15(14)10-32-24)13-2-4-16-19(7-13)35-11-34-16/h2-7,14-15,20-30H,8-11H2,1H3/t14-,15-,20+,21+,22-,23+,24+,25+,26+/m0/s1
Canonical SMILES
COc1cc(C2OCC3C(c4ccc5c(c4)OCO5)OCC23)ccc1OC1OC(CO)C(O)C(O)C1O
Isomeric SMILES
COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

Synonyms

  • piperitol-4-O-glucoside
  • 4-[(1S,3aR,4S,6aR)-4-(2H-1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl beta-D-glucopyranoside

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
518.52 g/molcalc.
Exact mass
518.1788 Dacalc.
LogP (octanol/water)
0.68calc.
Topological polar surface area
145.5 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
11calc.
Rotatable bonds
6calc.
Heavy atoms
37calc.
Rings
6calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.54calc.
Formal charge
0calc.
Stereocentres
9calc.
Lipinski rule of five
Fails (2 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, c1cc(C2OCC3C(c4ccc5c(c4)OCO5)OCC23)ccc1OC1CCCCO1

c1cc(C2OCC3C(c4ccc5c(c4)OCO5)OCC23)ccc1OC1CCCCO1

6 rings, 30 atoms.

2 other chemicals 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.

Simplexoside suppliers

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Simplexoside 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 Simplexoside 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 Simplexoside is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

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

What is Simplexoside?

Simplexoside is a glycoside and a lignan.

What is the CAS number of Simplexoside?

The CAS registry number of Simplexoside is 74061-78-2.

What is the molecular formula and weight of Simplexoside?

The molecular formula of Simplexoside is C26H30O11 and its molar mass is 518.52 g/mol.

What is Simplexoside used for?

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

Is Simplexoside hazardous?

No GHS hazard classification for Simplexoside 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 Simplexoside?

Simplexoside 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 Simplexoside?

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

What is the price of Simplexoside?

Suppliers quote Simplexoside 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 Simplexoside

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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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