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Screening compounds

Obacunone

Also known as (1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione, (1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo(9.9.0.02,4.02,8.012,18)icos-13-ene-5,15,20-trione, Obacunon

CAS 751-03-1Formula C26H30O7Molar mass 454.52 g/mol
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Obacunone chemical structure, C26H30O7, CAS 751-03-1
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
751-03-1
Formula
C26H30O7
Molar mass
454.52 g/mol
HS code
293220
Category
Screening compounds

What is Obacunone?

Plain description, key identifiers and synonyms

Obacunone has been reported in Citrus japonica, Citrus reticulata, and other organisms.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
CAS number
751-03-1 CAS number cross-checked
Molecular formula
C26H30O7
MDL number
MFCD00075888
InChIKey
MAYJEFRPIKEYBL-OASIGRBWSA-N
InChI
InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1
Canonical SMILES
CC1(C)OC(=O)C=CC2(C)C1CC(=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321
Isomeric SMILES
C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C

Synonyms

  • (1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
  • (1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo(9.9.0.02,4.02,8.012,18)icos-13-ene-5,15,20-trione
  • Obacunon
  • Casimirolide
  • Obacunoic acid, eta-lactone
  • Obakunone
  • Obacunoic
  • Obacunone (Standard)
  • (1R,2R,4S,7S,8S,11R,12R,18R)-7-(3-furyl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
  • 8-(Furan-3-yl)-1,1,5a,7a,11b-pentamethyl-5b,6,7,7a,8,11b,13,13a-octahydrooxireno[4',5']pyrano[4',3':5,6]naphtho[2,1-c]oxepine-3,10,12(1H,5aH,10aH)-trione

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
454.52 g/molcalc.
Exact mass
454.1992 Dacalc.
LogP (octanol/water)
3.92calc.
Topological polar surface area
95.34 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
7calc.
Rotatable bonds
1calc.
Heavy atoms
33calc.
Rings
6calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.65calc.
Formal charge
0calc.
Stereocentres
8calc.
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=C1C=CC2C(CO1)CC(=O)C1C2CCC2C(c3ccoc3)OC(=O)C3OC321

O=C1C=CC2C(CO1)CC(=O)C1C2CCC2C(c3ccoc3)OC(=O)C3OC321

6 rings, 28 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.

Obacunone suppliers

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All 4 suppliers
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Where suppliers are based

4 suppliers in 1 country

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

Frequently asked questions

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

What is Obacunone?

Obacunone has been reported in Citrus japonica, Citrus reticulata, and other organisms.

What is the CAS number of Obacunone?

The CAS registry number of Obacunone is 751-03-1.

What is the molecular formula and weight of Obacunone?

The molecular formula of Obacunone is C26H30O7 and its molar mass is 454.52 g/mol.

What is Obacunone used for?

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

Is Obacunone hazardous?

No GHS hazard classification for Obacunone 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 Obacunone?

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

Where can I buy Obacunone?

CompoundList lists 4 suppliers of Obacunone in China. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Obacunone?

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

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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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