(3'aR,5'R,6'S,6'aR)-6'-[(4-butoxyphenyl)methoxy]-5'-{1,4-dioxaspiro[4.5]decan-2-yl}-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]

• ChemBase ID: 189854
• Molecular Formular: C29H42O7
• Molecular Mass: 502.63958
• Monoisotopic Mass: 502.29305368
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCc1ccc(cc1)OCCCC)C1OC3(OC1)CCCCC3)OC1(O2)CCCCC1
• Canonical SMILES: CCCCOc1ccc(cc1)CO[C@@H]1[C@H]2OC3(O[C@H]2O[C@@H]1C1COC2(O1)CCCCC2)CCCCC3
• InChI: InChI=1S/C29H42O7/c1-2-3-18-30-22-12-10-21(11-13-22)19-31-25-24(23-20-32-28(34-23)14-6-4-7-15-28)33-27-26(25)35-29(36-27)16-8-5-9-17-29/h10-13,23-27H,2-9,14-20H2,1H3/t23?,24-,25+,26-,27-/m1/s1
• InChIKey: JAJFVZGROBYHIY-BBGUVUNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aR,5'R,6'S,6'aR)-6'-[(4-butoxyphenyl)methoxy]-5'-{1,4-dioxaspiro[4.5]decan-2-yl}-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]
• IUPAC Traditional name: (3'aR,5'R,6'S,6'aR)-6'-[(4-butoxyphenyl)methoxy]-5'-{1,4-dioxaspiro[4.5]decan-2-yl}-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]

Database IDs

• PubChem SID: 164245764
• PubChem CID: 16397369

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 6.5153155
• LogD (pH = 7.4): 6.5153155
• Log P: 6.5153155
• Molar Refractivity: 133.5108 cm^3
• Polarizability: 53.889236 Å^3
• Polar Surface Area: 64.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds