(3E,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2H-1,3-benzodioxol-5-ylmethylidene)oxolan-2-one

• ChemBase ID: 305323
• Molecular Formular: C20H16O6
• Molecular Mass: 352.33744
• Monoisotopic Mass: 352.09468823
• SMILES: c12c(ccc(c1)/C=C/1\[C@H](COC1=O)Cc1ccc3c(c1)OCO3)OCO2
• Canonical SMILES: O=C1OC[C@@H](/C/1=C\c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,6-8,14H,5,9-11H2/b15-6+/t14-/m0/s1
• InChIKey: CMJGAYUQSLJSCR-ULIPXBITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2H-1,3-benzodioxol-5-ylmethylidene)oxolan-2-one
• IUPAC Traditional name: savinin
• Synonyms: Hibalactone; Savinin

Database IDs

• CAS Number: 493-95-8

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6271436
• LogD (pH = 7.4): 3.6271436
• Log P: 3.6271436
• Molar Refractivity: 91.1559 cm^3
• Polarizability: 35.794582 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder