Molecule ID: 53468883

IUPAC Name: methyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate

Description: The molecule is a member of the class of xanthones that is methyl (1R)-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8, a hydroxymethyl group at position 6 and an oxo group at position 9. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of phenols, an aromatic primary alcohol, a member of xanthones, a methyl ester, a tertiary alcohol and a secondary alcohol.

SMILES: COC(=O)[C@@]1(O)c2c(oc3cc(CO)cc(O)c3c2=O)CC[C@H]1O

SELFIES: [C][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=C][Branch2][Ring1][Branch1][O][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][Ring1][=N][=O][C][C][C@H1][Ring2][Ring1][Ring1][O]

InChI: InChI=1S/C16H16O8/c1-23-15(21)16(22)11(19)3-2-9-13(16)14(20)12-8(18)4-7(6-17)5-10(12)24-9/h4-5,11,17-19,22H,2-3,6H2,1H3/t11-,16+/m1/s1

Molecular Properties:
- Polar Surface Area: 134.0 Ų
- LogP: 0.3