(+)-Ivalin
Basic information
- CAS
5938-03-4- Standard SMILES
C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@@H](O)CC(=C)[C@@H]3C[C@H]12- InChIKey
OVIILQQKQPCQTF-GGAZOKNXSA-N- Molecular formula
- C15H20O3
- Average molar mass
- 248.32 g/mol
- Monoisotopic mass
- 248.1412445
Overview
Ivalin is a eudesmane sesquiterpenoid.
Names & identifiers
- Preferred name
- (+)-Ivalin
- IUPAC
- (3aR,4aS,7S,8aR,9aR)-7-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
- English name
- ivalin
- Molecular formula
- C15H20O3
- Molecular weight
- 248.32
Names & synonyms
Ivalin5938-03-4(3aR,4aS,7S,8aR,9aR)-7-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one(3aR,4aS,7S,8aR,9aR)-7-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo(f)(1)benzofuran-2-one(+)-IvalinRefChem:905469(3aR,4aS,7S,8aR,9aR)-7-hydroxy-8a-methyl-3,5-dimethylene-3a,4,4a,6,7,8,9,9a-octahydrobenzo(f)benzofuran-2-oneNSC 85237CHEMBL1644108CHEBI:6077SCHEMBL27903663BDBM50433447
Show more names
Eudesma-4(14),11(13)-dien-12-oic acid, 2,8-dihydroxy-, gamma-lactoneC09488Q27107027
Database identifiers
- CAS
5938-03-4- PubChem CID
- 65156
- ChEMBL
CHEMBL1644108- ChEBI
CHEBI:6077- Nikkaji
- J12.745K
Properties
Computed structural properties
- XLogP
- 2
- 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
- 439
Physicochemical properties
- LogP
- 1.74 · 1.740 (est)
Chemistry & industry
Additional notes
DefinitionChEBI: Ivalin is a eudesmane sesquiterpenoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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