Molecule ID: 56928004

IUPAC Name: (2R)-4,7-dihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one

Description: The molecule is a beta-D-glucoside having (R)-2,4,7-trihydroxy-2H-1,4-benzoxazin-3(4H)-one as the anomeric substituent. It is a beta-D-glucoside, a cyclic hydroxamic acid and a benzoxazine. It derives from a TRIBOA.

SMILES: O=C1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2cc(O)ccc2N1O

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

InChI: InChI=1S/C14H17NO10/c16-4-8-9(18)10(19)11(20)13(24-8)25-14-12(21)15(22)6-2-1-5(17)3-7(6)23-14/h1-3,8-11,13-14,16-20,22H,4H2/t8-,9-,10+,11-,13+,14-/m1/s1

Molecular Properties:
- Polar Surface Area: 169.0 Ų
- LogP: -1.9