4,4-dimethyl-2-(4-methylbenzenesulfonyl)-3,5,10,11-tetraoxatricyclo[6.2.1.0^{2,6}]undecan-7-ol

• ChemBase ID: 89354
• Molecular Formular: C16H20O7S
• Molecular Mass: 356.3908
• Monoisotopic Mass: 356.09297398
• SMILES: Cc1ccc(cc1)S(=O)(=O)C12OC(C)(C)OC1C(O)C1COC2O1
• Canonical SMILES: OC1C2COC(O2)C2(C1OC(O2)(C)C)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H20O7S/c1-9-4-6-10(7-5-9)24(18,19)16-13(22-15(2,3)23-16)12(17)11-8-20-14(16)21-11/h4-7,11-14,17H,8H2,1-3H3
• InChIKey: GDLOUXJFINZTDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-2-(4-methylbenzenesulfonyl)-3,5,10,11-tetraoxatricyclo[6.2.1.0^{2,6}]undecan-7-ol
• IUPAC Traditional name: 4,4-dimethyl-2-(4-methylbenzenesulfonyl)-3,5,10,11-tetraoxatricyclo[6.2.1.0^{2,6}]undecan-7-ol
• Synonyms: 1,6-Anhydro-2,3-O-isopropylidene-2-tosyl-beta-D-galactopyranose

Database IDs

• MDL Number: MFCD06796382
• PubChem SID: 162076234
• PubChem CID: 71299543

CALCULATED PROPERTIES

• Acid pKa: 12.98282
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.0440254
• LogD (pH = 7.4): 2.0440242
• Log P: 2.0440254
• Molar Refractivity: 82.6801 cm^3
• Polarizability: 34.15267 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true