4-[(1S,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol

• ChemBase ID: 306078
• Molecular Formular: C20H20O6
• Molecular Mass: 356.3692
• Monoisotopic Mass: 356.12598836
• SMILES: c12c(ccc(c1)[C@H]1OC[C@H]3[C@@H]1CO[C@@H]3c1cc(c(cc1)O)OC)OCO2
• Canonical SMILES: COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1
• InChIKey: VBIRCRCPHNUJAS-AFHBHXEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol
• IUPAC Traditional name: 4-[(1S,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol
• Synonyms: (+)-Piperitol; +59.5 (0.2, CHCl3); Piperitol

Database IDs

• CAS Number: 52151-92-5

CALCULATED PROPERTIES

• Acid pKa: 9.910747
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.362213
• LogD (pH = 7.4): 2.3609006
• Log P: 2.3622296
• Molar Refractivity: 92.423 cm^3
• Polarizability: 36.508602 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0