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

• ChemBase ID: 171901
• Molecular Formular: C9H12O6
• Molecular Mass: 216.18798
• Monoisotopic Mass: 216.0633881
• SMILES: O1[C@H]2[C@@H]([C@@H]3[C@H]1OC(O3)(C)C)OC(=O)[C@H]2O
• Canonical SMILES: O[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@H]1[C@@H]2OC(O1)(C)C
• InChI: InChI=1S/C9H12O6/c1-9(2)14-6-5-4(13-8(6)15-9)3(10)7(11)12-5/h3-6,8,10H,1-2H3/t3-,4+,5-,6+,8+/m0/s1
• InChIKey: BDBGJSXZKMTMGP-UXTLFEIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,6R,8R,9S)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.0^2,^6]undecan-10-one
• IUPAC Traditional name: (1S,2R,6R,8R,9S)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.0^2,^6]undecan-10-one
• Synonyms: 1,2-O-Isopropylidene-α-D-glucofuranuronic Acid γ-Lactone; 1,2-O-(1-Methylethylidene)-α-D-glucofuranuronic Acid γ-Lactone; NSC382125; 1,2-O-Isopropylidene-α-D-glucofuranosidurono-6,3-lactone

Database IDs

• CAS Number: 20513-98-8
• PubChem SID: 164227811
• PubChem CID: 7577574

CALCULATED PROPERTIES

• Acid pKa: 11.643859
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24536926
• LogD (pH = 7.4): -0.24539368
• Log P: -0.24536894
• Molar Refractivity: 44.5056 cm^3
• Polarizability: 18.843307 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°C

Safety Information

• Storage Condition: -20°C Freezer