4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-{[4-(2-methylpropoxy)phenyl]methoxy}-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolane

• ChemBase ID: 190023
• Molecular Formular: C23H34O7
• Molecular Mass: 422.51186
• Monoisotopic Mass: 422.23045343
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCc1ccc(OCC(C)C)cc1)C1OC(OC1)(C)C)OC(O2)(C)C
• Canonical SMILES: CC(COc1ccc(cc1)CO[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1C1COC(O1)(C)C)(C)C)C
• InChI: InChI=1S/C23H34O7/c1-14(2)11-24-16-9-7-15(8-10-16)12-25-19-18(17-13-26-22(3,4)28-17)27-21-20(19)29-23(5,6)30-21/h7-10,14,17-21H,11-13H2,1-6H3/t17?,18-,19+,20-,21-/m1/s1
• InChIKey: HEBXIQDRIXAYPX-JAGQDSLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-{[4-(2-methylpropoxy)phenyl]methoxy}-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolane
• IUPAC Traditional name: 4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-{[4-(2-methylpropoxy)phenyl]methoxy}-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolane

Database IDs

• PubChem SID: 164245933
• PubChem CID: 16397415

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.9265416
• LogD (pH = 7.4): 3.9265416
• Log P: 3.9265416
• Molar Refractivity: 109.9086 cm^3
• Polarizability: 44.314934 Å^3
• Polar Surface Area: 64.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds