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

• ChemBase ID: 190002
• Molecular Formular: C30H44O7
• Molecular Mass: 516.66616
• Monoisotopic Mass: 516.30870375
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCc1ccc(cc1)OCCC(C)C)C1OC3(OC1)CCCCC3)OC1(O2)CCCCC1
• Canonical SMILES: CC(CCOc1ccc(cc1)CO[C@@H]1[C@H]2OC3(O[C@H]2O[C@@H]1C1COC2(O1)CCCCC2)CCCCC3)C
• InChI: InChI=1S/C30H44O7/c1-21(2)13-18-31-23-11-9-22(10-12-23)19-32-26-25(24-20-33-29(35-24)14-5-3-6-15-29)34-28-27(26)36-30(37-28)16-7-4-8-17-30/h9-12,21,24-28H,3-8,13-20H2,1-2H3/t24?,25-,26+,27-,28-/m1/s1
• InChIKey: IIZANLVJHPEGMI-QWJUJVJMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245912
• PubChem CID: 16397409

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 6.8023343
• LogD (pH = 7.4): 6.8023343
• Log P: 6.8023343
• Molar Refractivity: 138.0594 cm^3
• Polarizability: 55.726543 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