(6R,7S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol

• ChemBase ID: 160679
• Molecular Formular: C9H14O5
• Molecular Mass: 202.20446
• Monoisotopic Mass: 202.08412355
• SMILES: C12[C@@H]([C@H](C3OC1CO3)O)OC(O2)(C)C
• Canonical SMILES: O[C@H]1C2OCC(O2)C2[C@@H]1OC(O2)(C)C
• InChI: InChI=1S/C9H14O5/c1-9(2)13-6-4-3-11-8(12-4)5(10)7(6)14-9/h4-8,10H,3H2,1-2H3/t4?,5-,6?,7+,8?/m0/s1
• InChIKey: IQSQTOWMVAKJTC-XTZYPPJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R,7S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-ol
• IUPAC Traditional name: (6R,7S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-ol
• Synonyms: 1,6-Anhydro-3,4-O-(1-methylethylidene)-β-D-galactopyranose; NSC 1389; 1,6-Anhydro-3,4-O-isopropylidene-β-D-galactopyranose

Database IDs

• CAS Number: 52579-97-2
• PubChem SID: 162254814
• PubChem CID: 71313425

CALCULATED PROPERTIES

• Acid pKa: 12.357448
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.06841109
• LogD (pH = 7.4): -0.06841581
• Log P: -0.06841103
• Molar Refractivity: 44.6203 cm^3
• Polarizability: 18.670086 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Crystals
• Melting Point: 145-146°C

Safety Information

• Storage Condition: -20°C Freezer