(1'S,2'R,6'R,8'S,9'R)-N-(4-propoxyphenyl)dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.02,6]dodecane-11',1''-cyclohexane]-8'-carboxamide

• ChemBase ID: 189839
• Molecular Formular: C27H37NO7
• Molecular Mass: 487.58518
• Monoisotopic Mass: 487.25700253
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC1(O3)CCCCC1)C(=O)Nc1ccc(cc1)OCCC)OC1(O2)CCCCC1
• Canonical SMILES: CCCOc1ccc(cc1)NC(=O)[C@H]1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3
• InChI: InChI=1S/C27H37NO7/c1-2-17-30-19-11-9-18(10-12-19)28-24(29)22-20-21(33-26(32-20)13-5-3-6-14-26)23-25(31-22)35-27(34-23)15-7-4-8-16-27/h9-12,20-23,25H,2-8,13-17H2,1H3,(H,28,29)/t20-,21+,22+,23-,25-/m1/s1
• InChIKey: YHKHXLHKKBVCTI-LEKAPFLCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,6'R,8'S,9'R)-N-(4-propoxyphenyl)dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.0^2,^6]dodecane-11',1''-cyclohexane]-8'-carboxamide
• IUPAC Traditional name: (1'S,2'R,6'R,8'S,9'R)-N-(4-propoxyphenyl)dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.0^2,^6]dodecane-11',1''-cyclohexane]-8'-carboxamide

Database IDs

• PubChem SID: 164245749
• PubChem CID: 16397366

CALCULATED PROPERTIES

• Acid pKa: 11.508307
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.457723
• LogD (pH = 7.4): 5.45769
• Log P: 5.4577236
• Molar Refractivity: 127.6907 cm^3
• Polarizability: 50.74541 Å^3
• Polar Surface Area: 84.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds