(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-({[4-(2-methylpropoxy)phenyl]methoxy}methyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

• ChemBase ID: 189952
• Molecular Formular: C23H34O7
• Molecular Mass: 422.51186
• Monoisotopic Mass: 422.23045343
• SMILES: [C@@H]12[C@@H]3[C@@H](OC(O3)(C)C)[C@H](O[C@@H]1OC(O2)(C)C)COCc1ccc(OCC(C)C)cc1
• Canonical SMILES: CC(COc1ccc(cc1)COC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C)C
• InChI: InChI=1S/C23H34O7/c1-14(2)11-25-16-9-7-15(8-10-16)12-24-13-17-18-19(28-22(3,4)27-18)20-21(26-17)30-23(5,6)29-20/h7-10,14,17-21H,11-13H2,1-6H3/t17-,18+,19+,20-,21-/m1/s1
• InChIKey: VUIPZNXKQCQODT-XDWAVFMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-({[4-(2-methylpropoxy)phenyl]methoxy}methyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane
• IUPAC Traditional name: (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-({[4-(2-methylpropoxy)phenyl]methoxy}methyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane

Database IDs

• PubChem SID: 164245862
• PubChem CID: 7079034

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.9265416
• LogD (pH = 7.4): 3.9265416
• Log P: 3.9265416
• Molar Refractivity: 109.9086 cm^3
• Polarizability: 44.314938 Å^3
• Polar Surface Area: 64.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds