Molecule ID: 71768066

IUPAC Name: methyl (1R,2R,3S)-1,2,8-trihydroxy-3-methoxy-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate

Description: The molecule is a member of the class of xanthones that is methyl-9-oxo-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8 and a methoxy group at position 3 (the 1R,2R,3S stereoisomer). It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a member of phenols, an ether, a member of xanthones and a methyl ester.

SMILES: COC(=O)[C@@]1(O)c2c(oc3cccc(O)c3c2=O)C[C@H](OC)[C@H]1O

SELFIES: [C][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=C][Branch1][P][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][O][=O][C][C@H1][Branch1][Ring1][O][C][C@H1][Ring2][Ring1][Ring1][O]

InChI: InChI=1S/C16H16O8/c1-22-10-6-9-12(16(21,14(10)19)15(20)23-2)13(18)11-7(17)4-3-5-8(11)24-9/h3-5,10,14,17,19,21H,6H2,1-2H3/t10-,14+,16+/m0/s1

Molecular Properties:
- Polar Surface Area: 123.0 Ų
- LogP: 0.7