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

• ChemBase ID: 190242
• Molecular Formular: C29H42O7
• Molecular Mass: 502.63958
• Monoisotopic Mass: 502.29305368
• SMILES: [C@@H]12[C@@H]3[C@@H](OC4(O3)CCCCC4)[C@H](O[C@@H]1OC1(O2)CCCCC1)COCc1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)COC[C@H]1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3
• InChI: InChI=1S/C29H42O7/c1-2-3-18-31-22-12-10-21(11-13-22)19-30-20-23-24-25(34-28(33-24)14-6-4-7-15-28)26-27(32-23)36-29(35-26)16-8-5-9-17-29/h10-13,23-27H,2-9,14-20H2,1H3/t23-,24+,25+,26-,27-/m1/s1
• InChIKey: LGYQIIDNYMESKM-LXSUACKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,6'R,8'R,9'S)-8'-{[(4-butoxyphenyl)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-butoxyphenyl)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: 164246152
• PubChem CID: 16397471

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