Basic information
- CAS
935875-77-7- Standard SMILES
C[C@@H]1C(=O)O[C@@H]2C[C@H](C)C(CCO)=CC[C@H]12- InChIKey
MOXJTUNOIGNZKZ-GAIPPQHRSA-N- Molecular formula
- C13H20O3
- Average molar mass
- 224.3 g/mol
- Monoisotopic mass
- 224.1412445
Overview
(3S,3aR,7S,8aR)-3,3a,4,7,8,8a-Hexahydro-6-(2-hydroxyethyl)-3,7-dimethyl-2H-cyclohepta[b]furan-2-one has been reported in Helianthus annuus with data available.
Names & identifiers
- Preferred name
- (3S,3aR,7S,8aR)-3,3a,4,7,8,8a-Hexahydro-6-(2-hydroxyethyl)-3,7-dimethyl-2H-cyclohepta(b)furan-2-one
- IUPAC
- (3S,3aR,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
Names & synonyms
(3S,3aR,7S,8aR)-3,3a,4,7,8,8a-Hexahydro-6-(2-hydroxyethyl)-3,7-dimethyl-2H-cyclohepta[b]furan-2-one935875-77-7(3S,3aR,7S,8aR)-3,3a,4,7,8,8a-Hexahydro-6-(2-hydroxyethyl)-3,7-dimethyl-2H-cyclohepta(b)furan-2-one(3S,3aR,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta(b)furan-2-one(3S,3aR,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-oneRefChem:208321DTXSID601114264(3S,3aR,7S,8aR)-6-(2-Hydroxyethyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-2-one
Database identifiers
- CAS
935875-77-7- PubChem CID
- 16070592
- DTXSID
DTXSID601114264- Nikkaji
- J1.900.407D
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 308
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…