alpha-Cyclocostunolide
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Basic information
- CAS
2221-81-0- Standard SMILES
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CCC[C@]3(C)CC[C@@H]12- InChIKey
UHODXTMZSDNATP-SFDCQRBFSA-N- Molecular formula
- C15H20O2
- Average molar mass
- 232.32 g/mol
- Monoisotopic mass
- 232.14632988
Names & identifiers
- Preferred name
- alpha-Cyclocostunolide
- IUPAC
- (3aS,5aR,9aR,9bS)-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
- English name
- cyclocostunolide
- Molecular formula
- C15H20O2
- Molecular weight
- 232.3181
Names & synonyms
alpha-CyclocostunolideCyclocostunolide2221-81-0(3aS,5aR,9aR,9bS)-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-oneDTXSID10176760(3aS,5aR,9aR,9bS)-5a,9-dimethyl-3-methylene-4,5,6,7,9a,9b-hexahydro-3aH-benzo(g)benzofuran-2-one(3aS,5aR,9aR,9bS)-5a,9-dimethyl-3-methylene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g]benzofuran-2-one(3aS,5aR,9aR,9bS)-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo(g)(1)benzofuran-2-oneRefChem:915499DTXCID8099251Naphtho(1,2-b)furan-2(3H)-one, 3a,4,5,5a,6,7,9a,9b-octahydro-5a,9-dimethyl-3-methylene-, (3aS-(3aalpha,5abeta,9aalpha,9bbeta))-C09383
Show more names
CHEMBL4795353SCHEMBL22235454CHEBI:10226Q27108607(3aS,5aR,9aR,9bS)-5a,9-Dimethyl-3-methylidene-3a,4,5,5a,6,7,9a,9b-octahydronaphtho[1,2-b]furan-2(3H)-oneNaphtho[1,2-b]furan-2(3H)-one, 3a,4,5,5a,6,7,9a,9b-octahydro-5a,9-dimethyl-3-methylene-, (3aS,5aR,9aR,9bS)-
Database identifiers
- CAS
2221-81-0- PubChem CID
- 442191
- DTXSID
DTXSID10176760- ChEMBL
CHEMBL4795353- ChEBI
CHEBI:10226- Nikkaji
- J15.094K
Properties
Computed structural propertiesFilling in
- XLogP
- 3.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 421
Physicochemical properties
- LogP
- 2.598 · 2.598 (est)
Chemistry & industry
Additional notes
DefinitionChEBI: Alpha-Cyclocostunolide is a sesquiterpenoid.
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Compound notes
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