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

• ChemBase ID: 190414
• Molecular Formular: C23H34O7
• Molecular Mass: 422.51186
• Monoisotopic Mass: 422.23045343
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCc1ccc(cc1)OCCCC)C1OC(OC1)(C)C)OC(O2)(C)C
• Canonical SMILES: CCCCOc1ccc(cc1)CO[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1C1COC(O1)(C)C)(C)C
• InChI: InChI=1S/C23H34O7/c1-6-7-12-24-16-10-8-15(9-11-16)13-25-19-18(17-14-26-22(2,3)28-17)27-21-20(19)29-23(4,5)30-21/h8-11,17-21H,6-7,12-14H2,1-5H3/t17?,18-,19+,20-,21-/m1/s1
• InChIKey: HPHVQQKLBJOGSY-JAGQDSLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3aR,5R,6S,6aR)-6-[(4-butoxyphenyl)methoxy]-2,2-dimethyl-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)-6-[(4-butoxyphenyl)methoxy]-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolane

Database IDs

• PubChem SID: 164246324
• PubChem CID: 16397522

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.0061374
• LogD (pH = 7.4): 4.0061374
• Log P: 4.0061374
• Molar Refractivity: 110.038 cm^3
• Polarizability: 44.314945 Å^3
• Polar Surface Area: 64.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds