Basic information
- Standard SMILES
C/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@@](O)([C@H](C)O)C(C)(C)O)[C@H]12- InChIKey
HRSGCYGUWHGOPY-FNBSJSJDSA-N- Molecular formula
- C20H31NO7
- Average molar mass
- 397.5 g/mol
- Monoisotopic mass
- 397.21005233
Overview
2-Butenoic acid, 2-methyl-, 7-[[2,3-dihydroxy-2-(1-hydroxyethyl)-3-methyl-1-oxobutoxy]methyl]-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester has been reported in Cynoglossum germanicum, Heliotropium supinum, and other organisms with data available.
Names & identifiers
- Preferred name
- 2-Butenoic acid, 2-methyl-, 7-[[2,3-dihydroxy-2-(1-hydroxyethyl)-3-methyl-1-oxobutoxy]methyl]-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester
- IUPAC
- [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
Names & synonyms
HRSGCYGUWHGOPY-FNBSJSJDSA-N2-Butenoic acid, 2-methyl-, 7-[[2,3-dihydroxy-2-(1-hydroxyethyl)-3-methyl-1-oxobutoxy]methyl]-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 684
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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