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

• ChemBase ID: 186430
• Molecular Formular: C27H46O6
• Molecular Mass: 466.65054
• Monoisotopic Mass: 466.32943919
• SMILES: [C@@H]12[C@@H]3[C@@H](OC4(O3)CCCCC4)[C@H](O[C@@H]1OC1(O2)CCCCC1)COCCCCCCCCC
• Canonical SMILES: CCCCCCCCCOC[C@H]1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3
• InChI: InChI=1S/C27H46O6/c1-2-3-4-5-6-7-14-19-28-20-21-22-23(31-26(30-22)15-10-8-11-16-26)24-25(29-21)33-27(32-24)17-12-9-13-18-27/h21-25H,2-20H2,1H3/t21-,22+,23+,24-,25-/m1/s1
• InChIKey: HHHLULUHBGEEKM-ZLOLNMDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,6'R,8'R,9'S)-8'-[(nonyloxy)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'-[(nonyloxy)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: 164242340
• PubChem CID: 16396581

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 7.1713567
• LogD (pH = 7.4): 7.1713567
• Log P: 7.1713567
• Molar Refractivity: 125.44 cm^3
• Polarizability: 50.98317 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds