[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 167751
• Molecular Formular: C19H26O8S
• Molecular Mass: 414.46994
• Monoisotopic Mass: 414.13483879
• SMILES: [C@@H]12[C@@H]([C@H]3[C@H](O[C@H]1COS(=O)(=O)c1ccc(cc1)C)OC(O3)(C)C)OC(O2)(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OC[C@@H]1O[C@@H]2OC(O[C@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C19H26O8S/c1-11-6-8-12(9-7-11)28(20,21)22-10-13-14-15(25-18(2,3)24-14)16-17(23-13)27-19(4,5)26-16/h6-9,13-17H,10H2,1-5H3/t13-,14+,15+,16-,17-/m1/s1
• InChIKey: CTGSZKNLORWSMQ-DRRXZNNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]methyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
• Synonyms: 1,2:3,4-Bis-O-(1-methylethylidene)-α-L-galactopyranose Benzenesulfonate; 1,2:3,4-Di-O-isopropylidene-6-deoxy-6-tosyl-α-D-galactopyranose

Database IDs

• CAS Number: 70932-39-7
• PubChem SID: 162261884
• PubChem CID: 11729369

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.0364218
• LogD (pH = 7.4): 3.0364218
• Log P: 3.0364218
• Molar Refractivity: 98.2801 cm^3
• Polarizability: 40.434742 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Hexane
• Apperance: White Solid
• Melting Point: 100-101°C