(3S,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2H-1,3-benzodioxole-5-carbonyl)oxolan-2-one

• ChemBase ID: 304739
• Molecular Formular: C20H16O7
• Molecular Mass: 368.33684
• Monoisotopic Mass: 368.08960285
• SMILES: c12c(ccc(c1)C(=O)[C@@H]1[C@@H](Cc3ccc4c(c3)OCO4)COC1=O)OCO2
• Canonical SMILES: O=C1OC[C@@H]([C@H]1C(=O)c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H16O7/c21-19(12-2-4-15-17(7-12)27-10-25-15)18-13(8-23-20(18)22)5-11-1-3-14-16(6-11)26-9-24-14/h1-4,6-7,13,18H,5,8-10H2/t13-,18-/m0/s1
• InChIKey: NJTZMJYMSGEBJC-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2H-1,3-benzodioxole-5-carbonyl)oxolan-2-one
• IUPAC Traditional name: (3S,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2H-1,3-benzodioxole-5-carbonyl)oxolan-2-one
• Synonyms: 7-Oxohinokinin

Database IDs

• CAS Number: 130837-92-2

CALCULATED PROPERTIES

• Acid pKa: 11.403527
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8282812
• LogD (pH = 7.4): 2.828239
• Log P: 2.8282816
• Molar Refractivity: 91.1183 cm^3
• Polarizability: 36.068714 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder