Basic information
- CAS
68473-86-9- Standard SMILES
CC(C)[C@](O)(C(=O)OC[C@@H]1CCN2CCC[C@@H]12)[C@@H](C)O- InChIKey
BWQSLRZZOVFVHJ-UKTARXLSSA-N- Molecular formula
- C15H27NO4
- Average molar mass
- 285.38 g/mol
- Monoisotopic mass
- 285.19400834
Overview
coromandaline has been reported in Heliotropium curassavicum with data available.
Names & identifiers
- Preferred name
- Coromandaline
- IUPAC
- [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
- English name
- [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydrox y-2-(1-hydroxyethyl)-3-methyl-butanoate
- Molecular formula
- C15H27NO4
- Molecular weight
- 285.38
Names & synonyms
Coromandaline68473-86-983O0704DF2UNII-83O0704DF2Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, ((1R,7aS)-hexahydro-1H-pyrrolizin-1-yl)methyl ester, (2R,3R)-BUTANOIC ACID, 2,3-DIHYDROXY-2-(1-METHYLETHYL)-, (HEXAHYDRO-1H-PYRROLIZIN-1-YL)METHYL ESTER, (1R-(1.ALPHA.(2R*,3R*),7A.ALPHA.))-RefChem:128051BUTANOIC ACID, 2,3-DIHYDROXY-2-(1-METHYLETHYL)-, (HEXAHYDRO-1H-PYRROLIZIN-1-YL)METHYL ESTER, (1R-(1ALPHA(2R*,3R*),7AALPHA))-[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoateorb1992229AKOS040734526((1R,7AS)-hexahydro-1H-pyrrolizin-1-yl)methyl (2R,3R)-2,3-dihydroxy-2-isopropylbutanoate
Show more names
Coromandeline(2R,3R)-2,3-Dihydroxy-2-isopropylbutanoic acid [(1R,7aS)-hexahydro-1H-pyrrolizin-1-yl]methyl esterButanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, [(1R,7aS)-hexahydro-1H-pyrrolizin-1-yl]methyl ester, (2R,3R)-[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydrox y-2-(1-hydroxyethyl)-3-methyl-butanoate
T124403Q27896424
Database identifiers
- CAS
68473-86-9- PubChem CID
- 155154
- UNII
- 83O0704DF2
- Nikkaji
- J18.684H
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 70 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 360
Physicochemical properties
- Boiling point
- 413.5 · 413.5±14.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- pka
- 12.61 · 12.61±0.29(Predicted)
- FDA UNII
- 83 O0704DF2 · 83O0704DF2
Chemistry & industry
Suppliers2 total
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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