Molecule ID: 11349622

IUPAC Name: [(1R,4S,5S,6S)-4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl]methyl benzoate

Description: The molecule is a benzoate ester that is the diester obtained by the formal condensation of two molecules of benzoic acid with the hydroxymethyl group at position 1 and the hydroxy group at position 4 of 1-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol the (1S,4R,5S,6S stereoisomer). Isolated from the leaves of Uvaria kweichowensis, it exhibits antitumour activity. It has a role as a metabolite and an antineoplastic agent. It is a benzoate ester and a triol. It derives from a hydride of a cyclohexene.

SMILES: O=C(OC[C@]1(O)C=C[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]1O)c1ccccc1

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

InChI: InChI=1S/C21H20O7/c22-17-16(28-20(25)15-9-5-2-6-10-15)11-12-21(26,18(17)23)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2/t16-,17+,18-,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: 1.5