methyl (2E,7E)-9-acetyloxy-10-(3-acetyloxy-2-hydroxy-2-methylbutanoyl)oxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate
Basic information
- CAS
60295-53-6- Standard SMILES
C=C1C(=O)OC2/C=C(\C)C3OC3/C=C(/C(=O)OC)C(OC(C)=O)C(OC(=O)C(C)(O)C(C)OC(C)=O)C12- InChIKey
MMVDOOAKJHDAMB-BPNXTJCCSA-N- Molecular formula
- C25H30O12
- Average molar mass
- 522.5 g/mol
- Monoisotopic mass
- 522.17372639
Names & identifiers
- Preferred name
- methyl (2E,7E)-9-acetyloxy-10-(3-acetyloxy-2-hydroxy-2-methylbutanoyl)oxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate
- IUPAC
- methyl (2E,7E)-9-acetyloxy-10-(3-acetyloxy-2-hydroxy-2-methylbutanoyl)oxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate
Names & synonyms
60295-53-6NSC 294600NSC294600CHEMBL1965129NSC-294600Oxireno[7,2-b]furan-3-carboxylic acid, 4-(acetyloxy)-5-[3-(acetyloxy)-2-hydroxy-2-methyl-1-oxobutoxy]-1a,4,5,5a,6,7,8a,10a-octahydro-10-methyl-6-methylene-7-oxo-, methyl ester, [1aR-[1aR*,2E,4S*,5S*(2R*,3S*),5aS*,8aR*,9E,10aS*]]-
Database identifiers
- CAS
60295-53-6- PubChem CID
- 5359028
- ChEMBL
CHEMBL1965129
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 164 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 10
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 1,090
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Compound notes
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