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

• ChemBase ID: 190504
• Molecular Formular: C22H32O7
• Molecular Mass: 408.48528
• Monoisotopic Mass: 408.21480336
• SMILES: [C@@H]12[C@@H]3[C@@H](OC(O3)(C)C)[C@H](O[C@@H]1OC(O2)(C)C)COCc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(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/C22H32O7/c1-13(2)24-15-9-7-14(8-10-15)11-23-12-16-17-18(27-21(3,4)26-17)19-20(25-16)29-22(5,6)28-19/h7-10,13,16-20H,11-12H2,1-6H3/t16-,17+,18+,19-,20-/m1/s1
• InChIKey: OILBOKGOPKPAQB-LCWAXJCOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246414
• PubChem CID: 16397540

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.4556212
• LogD (pH = 7.4): 3.4556212
• Log P: 3.4556212
• Molar Refractivity: 105.3318 cm^3
• Polarizability: 42.480785 Å^3
• Polar Surface Area: 64.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds