4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol

• ChemBase ID: 128993
• Molecular Formular: C20H22O6
• Molecular Mass: 358.38508
• Monoisotopic Mass: 358.14163842
• SMILES: COc1c(ccc(c1)C1C2COC(C2CO1)c1cc(c(cc1)O)OC)O
• Canonical SMILES: COc1cc(ccc1O)C1OCC2C1COC2c1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3
• InChIKey: HGXBRUKMWQGOIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol
• IUPAC Traditional name: pinoresinol
• Synonyms: (+)-Pinoresinol; (-)-Pinoresinol; Pinoresinol

Database IDs

• CAS Number: 487-36-5
• PubChem SID: 162223295
• PubChem CID: 73399; 234817
• CHEMBL: 487611
• Wikipedia Title: Pinoresinol

CALCULATED PROPERTIES

• Acid pKa: 9.609716
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.277726
• LogD (pH = 7.4): 2.2751017
• Log P: 2.2777596
• Molar Refractivity: 95.1002 cm^3
• Polarizability: 37.161057 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true