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

• ChemBase ID: 186454
• Molecular Formular: C18H28O6
• Molecular Mass: 340.41132
• Monoisotopic Mass: 340.18858862
• SMILES: [C@@H]12[C@@H]3[C@@H](OC4(O3)CCCCC4)[C@H](O[C@@H]1OC1(O2)CCCCC1)CO
• Canonical SMILES: OC[C@H]1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3
• InChI: InChI=1S/C18H28O6/c19-11-12-13-14(22-17(21-13)7-3-1-4-8-17)15-16(20-12)24-18(23-15)9-5-2-6-10-18/h12-16,19H,1-11H2/t12-,13+,14+,15-,16-/m1/s1
• InChIKey: LIHCUFZIUGBQAA-LYYZXLFJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242364
• PubChem CID: 10936734

CALCULATED PROPERTIES

• Acid pKa: 14.58255
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.981488
• LogD (pH = 7.4): 2.981488
• Log P: 2.981488
• Molar Refractivity: 83.8102 cm^3
• Polarizability: 34.40797 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds