(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl 2,2-dimethylpropanoate

• ChemBase ID: 171902
• Molecular Formular: C14H20O7
• Molecular Mass: 300.3044
• Monoisotopic Mass: 300.12090298
• SMILES: O1[C@H]2[C@@H]([C@@H]3[C@H]1OC(O3)(C)C)OC(=O)[C@H]2OC(=O)C(C)(C)C
• Canonical SMILES: O=C1O[C@H]2[C@@H]([C@@H]1OC(=O)C(C)(C)C)O[C@H]1[C@@H]2OC(O1)(C)C
• InChI: InChI=1S/C14H20O7/c1-13(2,3)12(16)19-8-6-7(17-10(8)15)9-11(18-6)21-14(4,5)20-9/h6-9,11H,1-5H3/t6-,7-,8-,9+,11+/m0/s1
• InChIKey: GAEJYJBXEWYVOB-HTFKAIDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.0^2,^6]undecan-9-yl 2,2-dimethylpropanoate
• IUPAC Traditional name: (1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.0^2,^6]undecan-9-yl 2,2-dimethylpropanoate
• Synonyms: 1,2-O-(1-Methylethylidene)-α-D-glucofuranuronic Acid γ-Lactone 5-(2,2-Dimethylpropanoate); 1,2-O-Isopropylidene-α-D-glucofuranosiduronoic Acid 5-o-Pivaloate 6,3-Lactone

Database IDs

• CAS Number: 78748-89-7
• PubChem SID: 164227812
• PubChem CID: 46781995

CALCULATED PROPERTIES

• Acid pKa: 17.3305
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9952929
• LogD (pH = 7.4): 1.9952929
• Log P: 1.9952929
• Molar Refractivity: 67.3595 cm^3
• Polarizability: 28.133352 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-White Solid