Molecule ID: 44237194

IUPAC Name: (3'S,4'R,5R)-3',4',5'-trihydroxy-8-oxospiro[6,7-dihydronaphthalene-5,2'-oxolane]-2-carboxylic acid

Description: The molecule is a oxaspiro compound obtained by formal spirocyclisation of dehypoxanthinylfutalosine. It is an oxaspiro compound and a member of benzoic acids. It derives from a futalosine. It is a conjugate acid of a cyclic dehypoxanthinylfutalosinate(1-).

SMILES: O=C(O)c1ccc2c(c1)C(=O)CC[C@@]21OC(O)[C@H](O)[C@@H]1O

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

InChI: InChI=1S/C14H14O7/c15-9-3-4-14(11(17)10(16)13(20)21-14)8-2-1-6(12(18)19)5-7(8)9/h1-2,5,10-11,13,16-17,20H,3-4H2,(H,18,19)/t10-,11+,13?,14-/m1/s1

Molecular Properties:
- Polar Surface Area: 124.0 Ų
- LogP: -1.2