2-Butenoic acid, 2-methyl-, 8-(acetyloxy)-1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-1,4-azulenediyl ester, (1R-(1a(Z),3a,3abeta,4b(Z),8b,8aalpha))-
Basic information
- CAS
105594-05-6- Standard SMILES
C/C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)/C(C)=C/C)CC(C)=C[C@@H](OC(C)=O)[C@]21C- InChIKey
LGWYBXLHOBUUPU-CHVYORJYSA-N- Molecular formula
- C27H40O7
- Average molar mass
- 476.6 g/mol
- Monoisotopic mass
- 476.27740361
Names & identifiers
- Preferred name
- 2-Butenoic acid, 2-methyl-, 8-(acetyloxy)-1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-1,4-azulenediyl ester, (1R-(1a(Z),3a,3abeta,4b(Z),8b,8aalpha))-
- IUPAC
- [(1R,3S,3aS,4S,8R,8aR)-8-acetyloxy-3-hydroxy-6,8a-dimethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (E)-2-methylbut-2-enoate
Names & synonyms
105594-05-62-Butenoic acid, 2-methyl-, 8-(acetyloxy)-1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-1,4-azulenediyl ester, (1R-(1a(Z),3a,3abeta,4b(Z),8b,8aalpha))-
Database identifiers
- CAS
105594-05-6- PubChem CID
- 6442922
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 99.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 912
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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