6-[(1S,3aR,4S,6aR)-4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-4-methoxy-2H-1,3-benzodioxole

• ChemBase ID: 305934
• Molecular Formular: C23H26O8
• Molecular Mass: 430.44774
• Monoisotopic Mass: 430.16276779
• SMILES: C1O[C@@H]([C@@H]2[C@H]1[C@H](OC2)c1cc(c(c(c1)OC)OC)OC)c1cc(c2c(c1)OCO2)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3/t14-,15-,20+,21+/m0/s1
• InChIKey: DHWUVPPRBIJJKS-VUEDXXQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1S,3aR,4S,6aR)-4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-4-methoxy-2H-1,3-benzodioxole
• IUPAC Traditional name: sesartemin
• Synonyms: Sesartemin

Database IDs

• CAS Number: 77394-27-5

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.1927812
• LogD (pH = 7.4): 2.1927812
• Log P: 2.1927812
• Molar Refractivity: 109.8317 cm^3
• Polarizability: 43.497143 Å^3
• Polar Surface Area: 73.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder