(3R,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one

• ChemBase ID: 305518
• Molecular Formular: C22H24O7
• Molecular Mass: 400.42176
• Monoisotopic Mass: 400.15220311
• SMILES: c12c(ccc(c1)C[C@@H]1[C@H](C(=O)OC1)Cc1cc(c(c(c1)OC)OC)OC)OCO2
• Canonical SMILES: COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(c1OC)OC
• InChI: InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: GMLDZDDTZKXJLU-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
• IUPAC Traditional name: yatein
• Synonyms: Yatein

Database IDs

• CAS Number: 40456-50-6

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.3644753
• LogD (pH = 7.4): 3.3644753
• Log P: 3.3644753
• Molar Refractivity: 103.9027 cm^3
• Polarizability: 41.06737 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 90.0