(3S,4S)-3,4-bis(2H-1,3-benzodioxol-5-ylmethyl)-3-hydroxyoxolan-2-one

• ChemBase ID: 305460
• Molecular Formular: C20H18O7
• Molecular Mass: 370.35272
• Monoisotopic Mass: 370.10525292
• SMILES: c12c(ccc(c1)C[C@@]1([C@H](COC1=O)Cc1cc3c(cc1)OCO3)O)OCO2
• Canonical SMILES: O=C1OC[C@@H]([C@@]1(O)Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18O7/c21-19-20(22,8-13-2-4-16-18(7-13)27-11-25-16)14(9-23-19)5-12-1-3-15-17(6-12)26-10-24-15/h1-4,6-7,14,22H,5,8-11H2/t14-,20-/m0/s1
• InChIKey: OTWLSQPCSOEBAY-XOBRGWDASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3,4-bis(2H-1,3-benzodioxol-5-ylmethyl)-3-hydroxyoxolan-2-one
• IUPAC Traditional name: (3S,4S)-3,4-bis(2H-1,3-benzodioxol-5-ylmethyl)-3-hydroxyoxolan-2-one
• Synonyms: Meridinol

Database IDs

• CAS Number: 120051-54-9

CALCULATED PROPERTIES

• Acid pKa: 11.995545
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5989466
• LogD (pH = 7.4): 2.5989358
• Log P: 2.5989468
• Molar Refractivity: 91.7352 cm^3
• Polarizability: 36.627647 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 99.0