(1R,5S,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid

• ChemBase ID: 795809
• Molecular Formular: C7H8O4
• Molecular Mass: 156.13602
• Monoisotopic Mass: 156.04225874
• SMILES: [C@@H]12CC(=C[C@@H]([C@@H]1O2)O)C(=O)O
• Canonical SMILES: O[C@H]1C=C(C[C@@H]2[C@H]1O2)C(=O)O
• InChI: InChI=1S/C7H8O4/c8-4-1-3(7(9)10)2-5-6(4)11-5/h1,4-6,8H,2H2,(H,9,10)/t4-,5+,6-/m0/s1
• InChIKey: FDFYOUAXVFBEGC-JKUQZMGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid
• IUPAC Traditional name: (1R,5S,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid
• Synonyms: (1R,5S,6S)-5-Hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid

Database IDs

• CAS Number: 171596-14-8

CALCULATED PROPERTIES

• Acid pKa: 4.0722537
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9186181
• LogD (pH = 7.4): -3.5945437
• Log P: -0.47837052
• Molar Refractivity: 35.4502 cm^3
• Polarizability: 13.895946 Å^3
• Polar Surface Area: 70.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%