2-Butenoic acid, 2-(hydroxymethyl)-, 2,3,3a,4,5,6,6a,7,9a,9b-Decahydro-6-hydroxy-6,9-dimethyl-3-methylene-2-oxoazuleno(4,5-b)furan-4-yl ester, (3aR-(3aalpha,4beta(Z),6alpha,6aalpha,9aalpha,9bbeta))-
Basic information
- CAS
89908-04-3- Standard SMILES
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@@](C)(O)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12- InChIKey
QYKCTVZWKZFZNA-YQNRGDCWSA-N- Molecular formula
- C20H26O6
- Average molar mass
- 362.4 g/mol
- Monoisotopic mass
- 362.17293854
Names & identifiers
- Preferred name
- 2-Butenoic acid, 2-(hydroxymethyl)-, 2,3,3a,4,5,6,6a,7,9a,9b-Decahydro-6-hydroxy-6,9-dimethyl-3-methylene-2-oxoazuleno(4,5-b)furan-4-yl ester, (3aR-(3aalpha,4beta(Z),6alpha,6aalpha,9aalpha,9bbeta))-
- IUPAC
- [(3aR,4R,6S,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
Names & synonyms
2-Butenoic acid, 2-(hydroxymethyl)-, 2,3,3a,4,5,6,6a,7,9a,9b-Decahydro-6-hydroxy-6,9-dimethyl-3-methylene-2-oxoazuleno(4,5-b)furan-4-yl ester, (3aR-(3aalpha,4beta(Z),6alpha,6aalpha,9aalpha,9bbeta))-89908-04-3
Database identifiers
- CAS
89908-04-3- PubChem CID
- 6442969
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 705
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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