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Screening compounds

Simonsinol

Also known as Simonsil, 3'',5,5'-Triallyl-[1,1':3',1''-terphenyl]-2,2',4''-triol, 2-(2-hydroxy-5-prop-2-enylphenyl)-6-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol

CAS 155709-40-3Formula C27H26O3Molar mass 398.50 g/mol
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Simonsinol chemical structure, C27H26O3, CAS 155709-40-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
155709-40-3
Formula
C27H26O3
Molar mass
398.50 g/mol
HS code
290729
Category
Screening compounds

What is Simonsinol?

Plain description, key identifiers and synonyms

3-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-3',5-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2,4'-diol has been reported in Illicium simonsii.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
2-(2-hydroxy-5-prop-2-enylphenyl)-6-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol
CAS number
155709-40-3
Molecular formula
C27H26O3
InChIKey
FAERQKZGOCHVNC-UHFFFAOYSA-N
InChI
InChI=1S/C27H26O3/c1-4-7-18-10-12-26(29)23(14-18)24-16-19(8-5-2)15-22(27(24)30)20-11-13-25(28)21(17-20)9-6-3/h4-6,10-17,28-30H,1-3,7-9H2
SMILES (canonical and isomeric)
C=CCC1=CC(=C(C=C1)O)C2=CC(=CC(=C2O)C3=CC(=C(C=C3)O)CC=C)CC=C

Synonyms

  • Simonsil
  • 3'',5,5'-Triallyl-[1,1':3',1''-terphenyl]-2,2',4''-triol
  • 2-(2-hydroxy-5-prop-2-enylphenyl)-6-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol
  • 3'',5,5'-Tri-2-propenyl- [1,1':3',1''-terphenyl]-2,2',4''-triol

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
398.50 g/molcalc.
Exact mass
398.1882 Dacalc.
LogP (octanol/water)
6.32calc.
Topological polar surface area
60.69 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
3calc.
Rotatable bonds
8calc.
Heavy atoms
30calc.
Rings
3calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.11calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Passes (1 violation)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, c1ccc(-c2cccc(-c3ccccc3)c2)cc1

c1ccc(-c2cccc(-c3ccccc3)c2)cc1

3 rings, 18 atoms, the M-Terphenyl ring system.

368 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.

Simonsinol suppliers

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Simonsinol 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 Simonsinol is traded under.

HS 2907.29Indicative HS code

Polyphenols, phenol-alcohols, other

World exports in 2024
$535M
−27.0% vs 2023, imports $565M
2019 to 2024
Top exporters
  1. India * partner reported17.7%
  2. Germany16.5%
  3. Japan15.8%
Top importers
  1. United States13.1%
  2. Japan8.0%
  3. Belgium7.9%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Simonsinol?

3-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-3',5-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2,4'-diol has been reported in Illicium simonsii.

What is the CAS number of Simonsinol?

The CAS registry number of Simonsinol is 155709-40-3.

What is the molecular formula and weight of Simonsinol?

The molecular formula of Simonsinol is C27H26O3 and its molar mass is 398.50 g/mol.

What is Simonsinol used for?

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

Is Simonsinol hazardous?

No GHS hazard classification for Simonsinol 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 Simonsinol?

Simonsinol is usually classified under HS code 290729 (Polyphenols, phenol-alcohols, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Simonsinol?

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What is the price of Simonsinol?

Suppliers quote Simonsinol 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 Simonsinol

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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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