Basic information
- CAS
82425-21-6- Standard SMILES
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3C(=C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12- InChIKey
XNLIVSBSMQWLHV-UFDKSFOLSA-N- Molecular formula
- C20H24O6
- Average molar mass
- 360.4 g/mol
- Monoisotopic mass
- 360.15728848
Overview
2-Butenoic acid, 4-hydroxy-2-(hydroxymethyl)-, (3aR,4R,6aR,9aR,9bR)-2,3,3a,4,5,6,6a,7,9a,9b-decahydro-9-methyl-3,6-bis(methylene)-2-oxoazuleno(4,5-b)furan-4-yl ester, (2E)- has been reported in Stevia myriadenia and Eupatorium chinense with data available.
Names & identifiers
- Preferred name
- 2-Butenoic acid, 4-hydroxy-2-(hydroxymethyl)-, (3aR,4R,6aR,9aR,9bR)-2,3,3a,4,5,6,6a,7,9a,9b-decahydro-9-methyl-3,6-bis(methylene)-2-oxoazuleno(4,5-b)furan-4-yl ester, (2E)-
- IUPAC
- [(3aR,4R,6aR,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
Names & synonyms
MEGxp0_001623ACon1_000161NCGC00180822-012-Butenoic acid, 4-hydroxy-2-(hydroxymethyl)-, (3aR,4R,6aR,9aR,9bR)-2,3,3a,4,5,6,6a,7,9a,9b-decahydro-9-methyl-3,6-bis(methylene)-2-oxoazuleno(4,5-b)furan-4-yl ester, (2E)-82425-21-6
Database identifiers
- CAS
82425-21-6- PubChem CID
- 6440697
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 716
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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