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

• ChemBase ID: 189960
• 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(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(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/C23H34O7/c1-6-7-12-25-16-10-8-15(9-11-16)13-24-14-17-18-19(28-22(2,3)27-18)20-21(26-17)30-23(4,5)29-20/h8-11,17-21H,6-7,12-14H2,1-5H3/t17-,18+,19+,20-,21-/m1/s1
• InChIKey: QUAPXOOHONNWRQ-XDWAVFMPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245870
• PubChem CID: 7079036

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.0061374
• LogD (pH = 7.4): 4.0061374
• Log P: 4.0061374
• Molar Refractivity: 110.038 cm^3
• Polarizability: 44.31495 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