Molecule ID: 14703253

IUPAC Name: (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]oxolan-2-one

Description: The molecule is a butan-4-olide that is (-)-bursehernin bearing an additional hydroxy substituent at position 5 (adjacent to the two methoxy groups). It has a role as a plant metabolite. It is a member of benzodioxoles, a butan-4-olide, a lignan, a dimethoxybenzene and a member of phenols. It derives from a (-)-bursehernin.

SMILES: COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(O)c1OC

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

InChI: InChI=1S/C21H22O7/c1-24-19-9-13(7-16(22)20(19)25-2)6-15-14(10-26-21(15)23)5-12-3-4-17-18(8-12)28-11-27-17/h3-4,7-9,14-15,22H,5-6,10-11H2,1-2H3/t14-,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 83.4 Ų
- LogP: 3.4