(3E,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one

• ChemBase ID: 305332
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c1(c(ccc(c1)/C=C/1\[C@H](COC1=O)Cc1ccc2c(c1)OCO2)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)/C=C\1/C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,8-10,15H,7,11-12H2,1-2H3/b16-8+/t15-/m0/s1
• InChIKey: CSKOHFAJPKLSBP-MDNIKOHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one
• IUPAC Traditional name: (3E,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one
• Synonyms: Chaerophyllin; Kaerophyllin

Database IDs

• CAS Number: 75590-33-9

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6885676
• LogD (pH = 7.4): 3.6885676
• Log P: 3.6885676
• Molar Refractivity: 98.3154 cm^3
• Polarizability: 38.353565 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder