5-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

• ChemBase ID: 129447
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: C1C2C(COC2c2cc3c(cc2)OCO3)C(O1)c1cc2c(cc1)OCO2
• Canonical SMILES: C1Oc2c(O1)cc(cc2)C1OCC2C1COC2c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2
• InChIKey: PEYUIKBAABKQKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole
• IUPAC Traditional name: sesamin
• Synonyms: Sesamin; Sesamin

Database IDs

• CAS Number: 607-80-7
• PubChem SID: 162223741
• PubChem CID: 5204
• CHEMBL: 252915
• KEGG ID: C10882
• Wikipedia Title: Sesamin

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4466996
• LogD (pH = 7.4): 2.4466996
• Log P: 2.4466996
• Molar Refractivity: 89.7458 cm^3
• Polarizability: 35.8571 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true