(1R,2S,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-ol

• ChemBase ID: 160653
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: C1O[C@@H]2C=C[C@@H]([C@H]1O2)O
• Canonical SMILES: O[C@H]1C=C[C@@H]2O[C@H]1CO2
• InChI: InChI=1S/C6H8O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,4-7H,3H2/t4-,5+,6+/m0/s1
• InChIKey: JUEHHXVLFOIJJJ-KVQBGUIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-ol
• IUPAC Traditional name: (1R,2S,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-ol
• Synonyms: 1,6-Anhydro-2,3-dideoxy-β-DL-erythro-Hex-2-enopyranose; 1,6-Anhydro-2,3-dideoxy-β-erythro-hex-2-enopyranose

Database IDs

• CAS Number: 52630-80-5
• PubChem SID: 162254788
• PubChem CID: 10942437

CALCULATED PROPERTIES

• Acid pKa: 13.726582
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.017049909
• LogD (pH = 7.4): 0.017049707
• Log P: 0.017049912
• Molar Refractivity: 30.8069 cm^3
• Polarizability: 12.15364 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil