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

• ChemBase ID: 186540
• Molecular Formular: C22H35NO6
• Molecular Mass: 409.5164
• Monoisotopic Mass: 409.24643785
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC1(O3)CCCCC1)C(=O)NCCCC)OC1(O2)CCCCC1
• Canonical SMILES: CCCCNC(=O)[C@H]1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3
• InChI: InChI=1S/C22H35NO6/c1-2-3-14-23-19(24)17-15-16(27-21(26-15)10-6-4-7-11-21)18-20(25-17)29-22(28-18)12-8-5-9-13-22/h15-18,20H,2-14H2,1H3,(H,23,24)/t15-,16+,17+,18-,20-/m1/s1
• InChIKey: NNZJNJWNVYRGBO-ZMIKWESLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,6'R,8'S,9'R)-N-butyldispiro[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-butyldispiro[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: 164242450
• PubChem CID: 7077581

CALCULATED PROPERTIES

• Acid pKa: 14.639641
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.042395
• LogD (pH = 7.4): 4.042395
• Log P: 4.042395
• Molar Refractivity: 104.2701 cm^3
• Polarizability: 42.34444 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds