Basic information
- CAS
107259-46-1- Standard SMILES
C=C1CC[C@H]2C(=C)C[C@@H](O)[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12- InChIKey
MHUPGVCFEGYWMI-QQOHENMQSA-N- Molecular formula
- C15H20O3
- Average molar mass
- 248.32 g/mol
- Monoisotopic mass
- 248.1412445
Overview
isolated from Saussurea involucrata; MF: C15-H20-O3; structure given in first source
Names & identifiers
- Preferred name
- Xuelianlactone
- IUPAC
- (3R,3aR,4R,6aR,9aR,9bR)-4-hydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
- English name
- xuelianlactone
- Molecular formula
- C15H20O3
- Molecular weight
- 248.3175
Names & synonyms
Xuelianlactone107259-46-1DTXSID80147982Azuleno(4,5-b)furan-2(3H)-one, decahydro-4-hydroxy-3-methyl-6,9-bis(methylene)-, (3R-(3alpha,3abeta,4alpha,6abeta,9abeta,9balpha))-RefChem:195387DTXCID2070473(3R,3aR,4R,6aR,9aR,9bR)-4-hydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-oneorb1694800AKOS040754474T35190(3R,3aR,4R,6aR,9aR,9bR)-4-Hydroxy-3-methyl-6,9-dimethylidenedecahydroazuleno[4,5-b]furan-2(3H)-one
Database identifiers
- CAS
107259-46-1- PubChem CID
- 147111
- DTXSID
DTXSID80147982
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 425
Chemistry & industry
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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