(1R,2R,3S,4S)-cyclohex-5-ene-1,2,3,4-tetrol

• ChemBase ID: 91024
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: O[C@H]1[C@H]([C@H]([C@@H](O)C=C1)O)O
• Canonical SMILES: O[C@@H]1[C@H](O)C=C[C@@H]([C@@H]1O)O
• InChI: InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H/t3-,4+,5-,6+
• InChIKey: LRUBQXAKGXQBHA-FBXFSONDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3S,4S)-cyclohex-5-ene-1,2,3,4-tetrol
• IUPAC Traditional name: (1R,2R,3S,4S)-cyclohex-5-ene-1,2,3,4-tetrol
• Synonyms: Conduritol A; Kondurite; (1R,2S,3R,4S)-Cyclohex-5-ene-1,2,3,4-tetrol; Conduritol D

Database IDs

• CAS Number: 4782-75-6; 526-87-4
• MDL Number: MFCD00269954; MFCD00269952
• PubChem SID: 162077728
• PubChem CID: 11094760

CALCULATED PROPERTIES

• Acid pKa: 12.696149
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.9941242
• LogD (pH = 7.4): -1.9941263
• Log P: -1.994124
• Molar Refractivity: 34.1686 cm^3
• Polarizability: 13.411979 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-143°C

Safety Information

• Storage Warning: Irritant/Store at -20°C