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

• ChemBase ID: 190542
• Molecular Formular: C24H36O7
• Molecular Mass: 436.53844
• Monoisotopic Mass: 436.24610349
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCc1ccc(cc1)OCCCCC)C1OC(OC1)(C)C)OC(O2)(C)C
• Canonical SMILES: CCCCCOc1ccc(cc1)CO[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1C1COC(O1)(C)C)(C)C
• InChI: InChI=1S/C24H36O7/c1-6-7-8-13-25-17-11-9-16(10-12-17)14-26-20-19(18-15-27-23(2,3)29-18)28-22-21(20)30-24(4,5)31-22/h9-12,18-22H,6-8,13-15H2,1-5H3/t18?,19-,20+,21-,22-/m1/s1
• InChIKey: BJTAIDSDXOLOKD-RFQIGKHKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246452
• PubChem CID: 16397554

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.450706
• LogD (pH = 7.4): 4.450706
• Log P: 4.450706
• Molar Refractivity: 114.639 cm^3
• Polarizability: 46.14985 Å^3
• Polar Surface Area: 64.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds