(1'S,2'R,6'R,8'R,9'S)-8'-({[4-(3-methylbutoxy)phenyl]methoxy}methyl)dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.02,6]dodecane-11',1''-cyclohexane]

• ChemBase ID: 190537
• Molecular Formular: C30H44O7
• Molecular Mass: 516.66616
• Monoisotopic Mass: 516.30870375
• SMILES: [C@@H]12[C@@H]3[C@@H](OC4(O3)CCCCC4)[C@H](O[C@@H]1OC1(O2)CCCCC1)COCc1ccc(cc1)OCCC(C)C
• Canonical SMILES: CC(CCOc1ccc(cc1)COC[C@H]1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3)C
• InChI: InChI=1S/C30H44O7/c1-21(2)13-18-32-23-11-9-22(10-12-23)19-31-20-24-25-26(35-29(34-25)14-5-3-6-15-29)27-28(33-24)37-30(36-27)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: CMTNHOJRZICOON-QBROEMLDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,6'R,8'R,9'S)-8'-({[4-(3-methylbutoxy)phenyl]methoxy}methyl)dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.0^2,^6]dodecane-11',1''-cyclohexane]
• IUPAC Traditional name: (1'S,2'R,6'R,8'R,9'S)-8'-({[4-(3-methylbutoxy)phenyl]methoxy}methyl)dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.0^2,^6]dodecane-11',1''-cyclohexane]

Database IDs

• PubChem SID: 164246447
• PubChem CID: 16397552

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