Basic information
- CAS
66922-25-6- Standard SMILES
C=C1C(=O)OC2/C=C(\CO)C(OC(C)=O)CC(O)/C(C)=C/C(OC(=O)C(C)CC)C12- InChIKey
YZCAXCLLBWHFLS-KJZHCDIESA-N- Molecular formula
- C22H30O8
- Average molar mass
- 422.5 g/mol
- Monoisotopic mass
- 422.19406791
Names & identifiers
- Preferred name
- Butanoic acid, 7-(acetyloxy)-2,3,3a,4,7,8,9,11a-octahydro-9-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester
- IUPAC
- [(5E,10E)-9-acetyloxy-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
Names & synonyms
EUPACURVINNSC299545NSC292663CHEMBL1995418NSC-292663NSC-299545Butanoic acid, 7-(acetyloxy)-2,3,3a,4,7,8,9,11a-octahydro-9-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca[b]furan-4-yl esterButanoic acid, 9-(acetyloxy)-2,3,3a,4,7,8,9,11a-octahydro-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester,[3aR-(3aR*,4R*,5Z,7S*,9S*,10Z,11aR*)]-
Database identifiers
- CAS
66922-25-6- PubChem CID
- 5477103
- ChEMBL
CHEMBL1995418
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 765
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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