(1R,2R,3R,7R,8S,9S)-2,8-bis(benzyloxy)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane

• ChemBase ID: 162328
• Molecular Formular: C26H32O6
• Molecular Mass: 440.52868
• Monoisotopic Mass: 440.21988874
• SMILES: [C@@H]12[C@@H]([C@H]([C@@H]3[C@@H]([C@H]1OCc1ccccc1)OC(O3)(C)C)OCc1ccccc1)OC(O2)(C)C
• Canonical SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](OCc1ccccc1)[C@@H]1[C@@H]([C@H]2OCc2ccccc2)OC(O1)(C)C
• InChI: InChI=1S/C26H32O6/c1-25(2)29-21-19(27-15-17-11-7-5-8-12-17)23-24(32-26(3,4)31-23)20(22(21)30-25)28-16-18-13-9-6-10-14-18/h5-14,19-24H,15-16H2,1-4H3/t19-,20+,21-,22-,23+,24-/m1/s1
• InChIKey: GVSFMNAITONPJR-NLCRGRMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3R,7R,8S,9S)-2,8-bis(benzyloxy)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.0^3,^7]dodecane
• IUPAC Traditional name: (1R,2R,3R,7R,8S,9S)-2,8-bis(benzyloxy)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.0^3,^7]dodecane
• Synonyms: 1,2:4,5-Bis-O-(1-methylethylidene)-3,6-bis-O-(phenylmethyl)-D-myo-inositol; 1,2:4,5-Bis-O-(Isopropylidene-3,6-bis-O-(phenylmethyl) DL-myo-Inositol

Database IDs

• PubChem SID: 162256463
• PubChem CID: 12046215

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.358039
• LogD (pH = 7.4): 4.358039
• Log P: 4.358039
• Molar Refractivity: 118.9166 cm^3
• Polarizability: 47.668808 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Light Yellow Solid

DETAILS

Toronto Research Chemicals - B451400

Inositol derivative.