(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 140095
• Molecular Formular: C16H20O7S
• Molecular Mass: 356.3908
• Monoisotopic Mass: 356.09297398
• SMILES: Cc1ccc(cc1)S(=O)(=O)O[C@H]1[C@@H]2[C@H]([C@H]3CO[C@@H]1O3)OC(O2)(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O[C@@H]1[C@@H]2OC[C@@H](O2)[C@H]2[C@@H]1OC(O2)(C)C
• InChI: InChI=1S/C16H20O7S/c1-9-4-6-10(7-5-9)24(17,18)23-14-13-12(21-16(2,3)22-13)11-8-19-15(14)20-11/h4-7,11-15H,8H2,1-3H3/t11-,12+,13+,14-,15-/m1/s1
• InChIKey: ZRGAFSDLQODLRO-GZBLMMOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: (1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-yl 4-methylbenzenesulfonate
• Synonyms: 1,6-Anhydro-3,4-O-isopropylidene-2-tosyl-D-galactose; 1,6-脱水-3,4-O-异亚丙基-2-甲苯磺酰基-D-半乳糖

Database IDs

• CAS Number: 81028-98-0
• MDL Number: MFCD00005003
• PubChem SID: 162234339
• PubChem CID: 22216897

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4957006
• LogD (pH = 7.4): 2.4957006
• Log P: 2.4957006
• Molar Refractivity: 82.563 cm^3
• Polarizability: 34.216938 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C16H20O7S