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

• ChemBase ID: 187176
• Molecular Formular: C24H40O6
• Molecular Mass: 424.5708
• Monoisotopic Mass: 424.282489
• SMILES: [C@@H]12[C@@H]3[C@@H](OC4(O3)CCCCC4)[C@H](O[C@@H]1OC1(O2)CCCCC1)COCCCCCC
• Canonical SMILES: CCCCCCOC[C@H]1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3
• InChI: InChI=1S/C24H40O6/c1-2-3-4-11-16-25-17-18-19-20(28-23(27-19)12-7-5-8-13-23)21-22(26-18)30-24(29-21)14-9-6-10-15-24/h18-22H,2-17H2,1H3/t18-,19+,20+,21-,22-/m1/s1
• InChIKey: OXLUIJSXMUVGQM-CDJZJNNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,6'R,8'R,9'S)-8'-[(hexyloxy)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'-[(hexyloxy)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: 164243086
• PubChem CID: 7077831

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.837651
• LogD (pH = 7.4): 5.837651
• Log P: 5.837651
• Molar Refractivity: 111.637 cm^3
• Polarizability: 45.473083 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds