Molecule ID: 25058955

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

Description: The molecule is a member of the class of xanthones that is methyl 2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8, a methyl group at position 6 and an oxo group at position 9 (the 1R,2R stereoisomer). 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, a member of xanthones, a methyl ester, a secondary alcohol and a tertiary alcohol.

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

SELFIES: [C][O][C][=Branch1][C][=O][C@@][Branch1][C][O][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][Ring2][Ring1][C][O]

InChI: InChI=1S/C16H16O7/c1-7-5-8(17)12-10(6-7)23-9-3-4-11(18)16(21,15(20)22-2)13(9)14(12)19/h5-6,11,17-18,21H,3-4H2,1-2H3/t11-,16+/m1/s1

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