Molecule ID: 5281754

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

Description: The molecule is a but-2-enoate ester obtained by formal condensation of the carboxy group of (2E)-2-methylbut-2-enoic acid with the 1-hydroxy group of (1R,7aR)-7-({[(2S,3S)-2,3-dihydroxy-2-isopropylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-ol. It is a but-2-enoate ester and a member of pyrrolizines.

SMILES: C/C=C(\C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)(C(C)C)[C@H](C)O)[C@H]12

SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@@H1][C][C][N][C][C][=C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][C][C@H1][Branch1][C][C][O][C@H1][Ring2][Ring1][Ring2][Ring1][P]

InChI: InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 96.3 Ų
- LogP: 1.3