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Screening compounds

Unguinol

Also known as 1-[(E)-but-2-en-2-yl]-3,9-dihydroxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one, 1-((E)-but-2-en-2-yl)-3,9-dihydroxy-4,7-dimethylbenzo(b)(1,4)benzodioxepin-6-one, Yasimin

CAS 36587-59-4Formula C19H18O5Molar mass 326.35 g/mol
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Unguinol chemical structure, C19H18O5, CAS 36587-59-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
36587-59-4
Formula
C19H18O5
Molar mass
326.35 g/mol
HS code
293220
Category
Screening compounds

What is Unguinol?

Plain description, key identifiers and synonyms

Trisdechloronornidulin has been reported in Aspergillus unguis.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
1-[(E)-but-2-en-2-yl]-3,9-dihydroxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
CAS number
36587-59-4
Molecular formula
C19H18O5
UNII
9N9VTB9LFD
MDL number
MFCD26961081
InChIKey
ZPPIKBUIYSSQEH-WEVVVXLNSA-N
InChI
InChI=1S/C19H18O5/c1-5-9(2)13-8-14(21)11(4)17-18(13)23-15-7-12(20)6-10(3)16(15)19(22)24-17/h5-8,20-21H,1-4H3/b9-5+
Canonical SMILES
CC=C(C)c1cc(O)c(C)c2c1Oc1cc(O)cc(C)c1C(=O)O2
Isomeric SMILES
C/C=C(\C)/C1=CC(=C(C2=C1OC3=C(C(=CC(=C3)O)C)C(=O)O2)C)O

Synonyms

  • 1-[(E)-but-2-en-2-yl]-3,9-dihydroxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
  • 1-((E)-but-2-en-2-yl)-3,9-dihydroxy-4,7-dimethylbenzo(b)(1,4)benzodioxepin-6-one
  • Yasimin
  • Unguinol-
  • Tris-dechloronornidulin
  • Trisdechloronornidulin
  • 3,8-Dihydroxy-1,9-dimethyl-6-(1-methyl-1-propenyl)-11H-dibenzo[b,e][1,4]dioxepin-11-one
  • (E)-6-(But-2-en-2-yl)-3,8-dihydroxy-1,9-dimethyl-11H-dibenzo(b,E)(1,4)dioxepin-11-one
  • 3,9-Dihydroxy-4,7-dimethyl-1-((E)-1-methylprop-1-enyl)benzo(b)(1,4)benzodioxepin-6-one
  • 11H-Dibenzo(b,E)(1,4)dioxepin-11-one, 3,8-dihydroxy-1,9-dimethyl-6-((1E)-1-methyl-1-propen-1-yl)-
  • 3,8-Dihydroxy-1,9-dimethyl-6-((1E)-1-methyl-1-propen-1-yl)-11H-dibenzo(b,E)(1,4)dioxepin-11-one
  • 3,9-dihydroxy-4,7-dimethyl-1-[(E)-1-methylprop-1-enyl]benzo[b][1,4]benzodioxepin-6-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
326.35 g/molcalc.
Exact mass
326.1154 Dacalc.
LogP (octanol/water)
4.46calc.
Topological polar surface area
75.99 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
5calc.
Rotatable bonds
1calc.
Heavy atoms
24calc.
Rings
3calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.21calc.
Formal charge
0calc.
Stereocentres
0calc.
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=C1Oc2ccccc2Oc2ccccc21

O=C1Oc2ccccc2Oc2ccccc21

3 rings, 16 atoms, the 11H-Dibenzo(b,e)(1,4)dioxepin-11-one ring system.

73 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.

Unguinol suppliers

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Where suppliers are based

1 supplier in 1 country

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

Frequently asked questions

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

What is Unguinol?

Trisdechloronornidulin has been reported in Aspergillus unguis.

What is the CAS number of Unguinol?

The CAS registry number of Unguinol is 36587-59-4.

What is the molecular formula and weight of Unguinol?

The molecular formula of Unguinol is C19H18O5 and its molar mass is 326.35 g/mol.

What is Unguinol used for?

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

Is Unguinol hazardous?

No GHS hazard classification for Unguinol 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 Unguinol?

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

Where can I buy Unguinol?

CompoundList lists 1 supplier of Unguinol in Australia. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Unguinol?

Suppliers quote Unguinol 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

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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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