Basic information
- CAS
95349-37-4- Standard SMILES
C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)C(OC(C)=O)[C@@H](OC(=O)/C(C)=C/C)[C@@H]12- InChIKey
DXPFQBFCOCKNEU-URBVXILFSA-N- Molecular formula
- C22H28O8
- Average molar mass
- 420.5 g/mol
- Monoisotopic mass
- 420.17841785
Names & identifiers
- Preferred name
- 2-Butenoic acid, 2-methyl-, 5-(acetyloxy)-2,3,3a,4,5,6,7,10,11,11a-decahydro-6-hydroxy-6,10-dimethyl-3-methylene-2,7-dioxocyclodeca[b]furan-4-yl ester, [3aS-[3aR*,4R*(E),5S*,6S*,8Z,10S*,11aS*]]-
- IUPAC
- [(3aS,4S,6R,8Z,10R,11aR)-5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
Names & synonyms
DTXSID2010984682-Butenoic acid, 2-methyl-, 5-(acetyloxy)-2,3,3a,4,5,6,7,10,11,11a-decahydro-6-hydroxy-6,10-dimethyl-3-methylene-2,7-dioxocyclodeca[b]furan-4-yl ester, [3aS-[3aR*,4R*(E),5S*,6S*,8Z,10S*,11aS*]]-95349-37-4
Database identifiers
- CAS
95349-37-4- PubChem CID
- 165366014
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 823
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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