[(3aR,4R,6Z,9R,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
Basic information
- CAS
64439-43-6- Standard SMILES
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](OC(C)=O)C/C=C(/C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12- InChIKey
XYPJAWWDSQFSQA-XUFSWUDVSA-N- Molecular formula
- C22H28O8
- Average molar mass
- 420.5 g/mol
- Monoisotopic mass
- 420.17841785
Names & identifiers
- Preferred name
- [(3aR,4R,6Z,9R,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
- IUPAC
- [(3aR,4R,6Z,9R,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
- English name
- eupaformosanin
- Molecular formula
- C22H28O8
- Molecular weight
- 420.45
Names & synonyms
[(3aR,4R,6Z,9R,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate2-Butenoic acid, 4-hydroxy-2-(hydroxymethyl)-, 9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*(E),6E,9R*,10Z,11aR*))-eupaformosanin(E)-4-Hydroxy-2-hydroxymethyl-2-butenoic acid [(3aR,4R,6E,9R,10Z,11aR)-9-acetoxy-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl] ester2-Butenoic acid, 4-hydroxy-2-(hydroxymethyl)-, (3aR,4R,6E,9R,10Z,11aR)-9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester, (2E)-
Database identifiers
- CAS
64439-43-6- PubChem CID
- 6441017
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 804
Physicochemical properties
- Boiling point
- 618.9 · 618.9±55.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 13.37 · 13.37±0.10(Predicted)
- InChIKey
- XYPJAWWDSQFSQA-OZZXCXKDSA-N
- SMILES
- C(O[C@H]1[C@@]2([H])C(=C)C(=O)O[C@]2([H])C=C(C)[C@H](OC(C)=O)CC=C(C)C1)(=O)/C(/CO)=C/CO |c:22,t:13|
Chemistry & industry
Additional notes
DefinitionChEBI: Eupaformosanin is a germacranolide.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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