(1S,3aS,4R,6aR)-1,4-bis(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-3a-ol

• ChemBase ID: 305282
• Molecular Formular: C20H18O7
• Molecular Mass: 370.35272
• Monoisotopic Mass: 370.10525292
• SMILES: c12c(ccc(c1)[C@H]1OC[C@]3([C@@H]1CO[C@@H]3c1cc3c(cc1)OCO3)O)OCO2
• Canonical SMILES: O[C@]12CO[C@@H]([C@H]1CO[C@@H]2c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18O7/c21-20-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(20)7-22-19(20)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18-19,21H,7-10H2/t13-,18-,19-,20-/m1/s1
• InChIKey: CAQZFLPWHBKTTR-WNISUXOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3aS,4R,6aR)-1,4-bis(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-3a-ol
• IUPAC Traditional name: (1S,3aS,4R,6aR)-1,4-bis(2H-1,3-benzodioxol-5-yl)-tetrahydro-1H-furo[3,4-c]furan-3a-ol
• Synonyms: Paulownin

Database IDs

• CAS Number: 13040-46-5

CALCULATED PROPERTIES

• Acid pKa: 12.605418
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.896691
• LogD (pH = 7.4): 1.8966882
• Log P: 1.896691
• Molar Refractivity: 90.6269 cm^3
• Polarizability: 36.51512 Å^3
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5