(3R,4R)-4-[(R)-(3,4-dimethoxyphenyl)(hydroxy)methyl]-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one

• ChemBase ID: 304200
• Molecular Formular: C22H26O7
• Molecular Mass: 402.43764
• Monoisotopic Mass: 402.16785317
• SMILES: c1(c(ccc(c1)C[C@@H]1[C@H](COC1=O)[C@H](c1ccc(c(c1)OC)OC)O)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C[C@H]1C(=O)OC[C@@H]1[C@H](c1ccc(c(c1)OC)OC)O
• InChI: InChI=1S/C22H26O7/c1-25-17-7-5-13(10-19(17)27-3)9-15-16(12-29-22(15)24)21(23)14-6-8-18(26-2)20(11-14)28-4/h5-8,10-11,15-16,21,23H,9,12H2,1-4H3/t15-,16+,21+/m1/s1
• InChIKey: MWTKKKPTALSSLI-XFQAVAEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-[(R)-(3,4-dimethoxyphenyl)(hydroxy)methyl]-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
• IUPAC Traditional name: (3R,4R)-4-[(R)-(3,4-dimethoxyphenyl)(hydroxy)methyl]-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
• Synonyms: 5-Hydroxymatairesinol dimethyl ether; Tupichilignan A

Database IDs

• CAS Number: 69586-96-5

CALCULATED PROPERTIES

• Acid pKa: 14.078884
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3943162
• LogD (pH = 7.4): 2.3943162
• Log P: 2.3943162
• Molar Refractivity: 106.0157 cm^3
• Polarizability: 41.728664 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder