(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'-ylmethyl acetate

• ChemBase ID: 186947
• Molecular Formular: C20H30O7
• Molecular Mass: 382.448
• Monoisotopic Mass: 382.1991533
• SMILES: [C@@H]12[C@@H]3[C@H]([C@H](O[C@@H]1OC1(O2)CCCCC1)COC(=O)C)OC1(O3)CCCCC1
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3
• InChI: InChI=1S/C20H30O7/c1-13(21)22-12-14-15-16(25-19(24-15)8-4-2-5-9-19)17-18(23-14)27-20(26-17)10-6-3-7-11-20/h14-18H,2-12H2,1H3/t14-,15+,16+,17-,18-/m1/s1
• InChIKey: AVMIIKLVEDAPFQ-DISONHOPSA-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'-ylmethyl acetate
• 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'-ylmethyl acetate

Database IDs

• PubChem SID: 164242857
• PubChem CID: 7024688

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4226134
• LogD (pH = 7.4): 3.4226134
• Log P: 3.4226134
• Molar Refractivity: 92.9617 cm^3
• Polarizability: 38.261593 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds