Basic information
- CAS
1013026-40-8- Standard SMILES
C=C1CC[C@@H]2C[C@@H]3[C@H]1CC[C@@]31C[C@@]21CC(=O)O- InChIKey
XODFJJSIJDSDCR-OGMFBOKVSA-N- Molecular formula
- C15H20O2
- Average molar mass
- 232.32 g/mol
- Monoisotopic mass
- 232.14632988
Overview
from Echinops spinosus; structure in first source
Names & identifiers
- Preferred name
- Echinopine A
- IUPAC
- 2-[(1R,2R,4R,7R,12R)-8-methylidene-2-tetracyclo[5.3.2.02,4.04,12]dodecanyl]acetic acid
Names & synonyms
Echinopine A(+)-Echinopine AH0K500KK3D1013026-40-8(1aR,2R,3aR,4R,6aR)-Hexahydro-7-methylene-2,4-propanocyclopropa(C)pentalene-1a(1H)-acetic acid2,4-Propanocyclopropa(C)pentalene-1a(1H)-acetic acid, hexahydro-7-methylene-, (1aR,2R,3aR,4R,6aR)-RefChem:136232Echinopine A [MI]UNII-H0K500KK3D2-[(1R,2R,4R,7R,12R)-8-methylidene-2-tetracyclo[5.3.2.02,4.04,12]dodecanyl]acetic acid
Database identifiers
- CAS
1013026-40-8- PubChem CID
- 24809003
- UNII
- H0K500KK3D
- Nikkaji
- J2.576.727F
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 427
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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