Molecule ID: 442706

IUPAC Name: [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

Description: The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of (2S,3S)-2,3-dihydroxy-2-isopropylbutanoic acid with the hydroxy group of (7aS)-2,3,5,7a-tetrahydropyrrolizin-7-ylmethanol. It has a role as a plant metabolite. It is a member of pyrrolizines, a butyrate ester, a carboxylic ester, a secondary alcohol, a tertiary alcohol and a pyrrolizidine alkaloid.

SMILES: CC(C)[C@@](O)(C(=O)OCC1=CCN2CCC[C@@H]12)[C@H](C)O

SELFIES: [C][C][Branch1][C][C][C@@][Branch1][C][O][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=C][C][N][C][C][C][C@@H1][Ring1][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][O]

InChI: InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13-,15-/m0/s1

Molecular Properties:
- Polar Surface Area: 70.0 Ų
- LogP: 0.5