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

• ChemBase ID: 190354
• Molecular Formular: C27H38O7
• Molecular Mass: 474.58642
• Monoisotopic Mass: 474.26175356
• SMILES: [C@@H]12[C@@H]3[C@@H](OC4(O3)CCCCC4)[C@H](O[C@@H]1OC1(O2)CCCCC1)COCc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)COC[C@H]1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3
• InChI: InChI=1S/C27H38O7/c1-2-29-20-11-9-19(10-12-20)17-28-18-21-22-23(32-26(31-22)13-5-3-6-14-26)24-25(30-21)34-27(33-24)15-7-4-8-16-27/h9-12,21-25H,2-8,13-18H2,1H3/t21-,22+,23+,24-,25-/m1/s1
• InChIKey: NPEVIEODXXWXPX-ZLOLNMDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,6'R,8'R,9'S)-8'-{[(4-ethoxyphenyl)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-ethoxyphenyl)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: 164246264
• PubChem CID: 16397506

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.5482244
• LogD (pH = 7.4): 5.5482244
• Log P: 5.5482244
• Molar Refractivity: 124.3858 cm^3
• Polarizability: 50.216457 Å^3
• Polar Surface Area: 64.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds