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

• ChemBase ID: 190030
• Molecular Formular: C24H36O7
• Molecular Mass: 436.53844
• Monoisotopic Mass: 436.24610349
• SMILES: [C@@H]12[C@@H]3[C@@H](OC(O3)(C)C)[C@H](O[C@@H]1OC(O2)(C)C)COCc1ccc(cc1)OCCC(C)C
• Canonical SMILES: CC(CCOc1ccc(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/C24H36O7/c1-15(2)11-12-26-17-9-7-16(8-10-17)13-25-14-18-19-20(29-23(3,4)28-19)21-22(27-18)31-24(5,6)30-21/h7-10,15,18-22H,11-14H2,1-6H3/t18-,19+,20+,21-,22-/m1/s1
• InChIKey: HKVGHZNUMYGIAU-CDJZJNNCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245940
• PubChem CID: 16397417

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.2931566
• LogD (pH = 7.4): 4.2931566
• Log P: 4.2931566
• Molar Refractivity: 114.5866 cm^3
• Polarizability: 46.14985 Å^3
• Polar Surface Area: 64.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds