Basic information
- CAS
106455-44-1- Standard SMILES
CC(C)C(O)(C(=O)OCC1=CC[NH+]2CCCC12)[C@H](C)O.[Cl-]- InChIKey
IAZXZAXZQOMXBB-LJWLWREDSA-N- Molecular formula
- C15H26ClNO4
- Average molar mass
- 319.82 g/mol
- Monoisotopic mass
- 319.155036
Names & identifiers
- Preferred name
- Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, hydrochloride, (7aS-(7(2R*,3S*),7aR*))-
- IUPAC
- 3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-ylmethyl 2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate chloride
Names & synonyms
106455-44-1Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, hydrochloride, (7aS-(7(2R*,3S*),7aR*))-RefChem:1080306Supinin hydrochlorideSupinine hydrochloride
Database identifiers
- CAS
106455-44-1- PubChem CID
- 60144
Properties
Computed structural properties
- Topological polar surface area
- 71.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 407
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…