Molecule ID: 86289428

IUPAC Name: (2S,3S)-2,6,8-trihydroxy-3-(2-hydroxyethyl)-5,10-dioxo-2,3-dihydronaphtho[2,3-f][1]benzofuran-4-olate

Description: The molecule is a phenolate anion obtained by deprotonation of the 8-hydroxy group of (2S-3S)-versiconal hemiacetal. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (2S-3S)-versiconal hemiacetal.

SMILES: O=C1c2cc([O-])cc(O)c2C(=O)c2c1cc1c(c2O)[C@H](CCO)[C@@H](O)O1

SELFIES: [O][=C][C][=C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Ring1][=N][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C@H1][Branch1][Ring2][C][C][O][C@@H1][Branch1][C][O][O][Ring1][O]

InChI: InChI=1S/C18H14O8/c19-2-1-7-13-11(26-18(7)25)5-9-14(17(13)24)16(23)12-8(15(9)22)3-6(20)4-10(12)21/h3-5,7,18-21,24-25H,1-2H2/p-1/t7-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 147.0 Ų
- LogP: 2.0