Molecule ID: 53468693

IUPAC Name: methyl (1R,2R)-2,8-dihydroxy-6-methyl-9-oxo-1,2-dihydroxanthene-1-carboxylate

Description: The molecule is a member of the class of xanthones that is methyl (1S)-2,9-dihydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 2 and 8, a methyl 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 xanthones, a member of phenols, a secondary alcohol and a methyl ester.

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

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

InChI: InChI=1S/C16H14O6/c1-7-5-9(18)12-11(6-7)22-10-4-3-8(17)13(16(20)21-2)14(10)15(12)19/h3-6,8,13,17-18H,1-2H3/t8-,13+/m1/s1

Molecular Properties:
- Polar Surface Area: 93.1 Ų
- LogP: 2.2