methyl (2R,3S,4S)-3,4-bis(acetyloxy)-3,4-dihydro-2H-pyran-2-carboxylate

• ChemBase ID: 169683
• Molecular Formular: C11H14O7
• Molecular Mass: 258.22466
• Monoisotopic Mass: 258.07395279
• SMILES: [C@@H]1([C@H](C=CO[C@H]1C(=O)OC)OC(=O)C)OC(=O)C
• Canonical SMILES: COC(=O)[C@@H]1OC=C[C@@H]([C@@H]1OC(=O)C)OC(=O)C
• InChI: InChI=1S/C11H14O7/c1-6(12)17-8-4-5-16-10(11(14)15-3)9(8)18-7(2)13/h4-5,8-10H,1-3H3/t8-,9-,10+/m0/s1
• InChIKey: QYYMNOQXLQYOFN-LPEHRKFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,3S,4S)-3,4-bis(acetyloxy)-3,4-dihydro-2H-pyran-2-carboxylate
• IUPAC Traditional name: methyl (2R,3S,4S)-3,4-bis(acetyloxy)-3,4-dihydro-2H-pyran-2-carboxylate
• Synonyms: 2,6-Anhydro-5-deoxy-D-arabino-Hex-5-enonic Acid Diacetate Methyl Ester; 1,2-Dideoxy-D-lyxo-Hex-1-enopyranuronic Acid Diacetate Methyl Ester; D-Glucuronal 3,4-Diacetate Methyl Ester

Database IDs

• CAS Number: 34296-99-6
• PubChem SID: 162263815
• PubChem CID: 71317102

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.28892067
• LogD (pH = 7.4): -0.28892067
• Log P: -0.28892067
• Molar Refractivity: 56.7186 cm^3
• Polarizability: 23.23705 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Colorless Oil