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

• ChemBase ID: 190628
• Molecular Formular: C21H30O7
• Molecular Mass: 394.4587
• Monoisotopic Mass: 394.1991533
• SMILES: [C@@H]12[C@@H]3[C@@H](OC(O3)(C)C)[C@H](O[C@@H]1OC(O2)(C)C)COCc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)COC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C21H30O7/c1-6-23-14-9-7-13(8-10-14)11-22-12-15-16-17(26-20(2,3)25-16)18-19(24-15)28-21(4,5)27-18/h7-10,15-19H,6,11-12H2,1-5H3/t15-,16+,17+,18-,19-/m1/s1
• InChIKey: KCTJKLSZBAXALE-ICBNADEASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246538
• PubChem CID: 7079310

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.0390463
• LogD (pH = 7.4): 3.0390463
• Log P: 3.0390463
• Molar Refractivity: 100.913 cm^3
• Polarizability: 40.647907 Å^3
• Polar Surface Area: 64.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds