(1R,3R,4S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid

• ChemBase ID: 102714
• Molecular Formular: C7H12O6
• Molecular Mass: 192.16658
• Monoisotopic Mass: 192.0633881
• SMILES: O[C@@H]1C[C@](O)(CC(O)[C@@H]1O)C(=O)O
• Canonical SMILES: O[C@@H]1[C@H](O)C[C@@](CC1O)(O)C(=O)O
• InChI: InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4?,5-,7+/m1/s1
• InChIKey: AAWZDTNXLSGCEK-RKGSPJAZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,4S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1R,3R,4S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
• Synonyms: 1,3,4,5-Tetrahydroxycyclohexane-carboxylic acid; D-(-)-QUINIC ACID; D-QUINIC ACID

Database IDs

• CAS Number: 77-95-2
• EC Number: 201-072-8
• PubChem SID: 162088744
• PubChem CID: 17751038

CALCULATED PROPERTIES

• Acid pKa: 3.4612226
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -4.7242117
• LogD (pH = 7.4): -6.0818987
• Log P: -2.6952899
• Molar Refractivity: 39.7052 cm^3
• Polarizability: 16.201815 Å^3
• Polar Surface Area: 118.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-173°C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• RTECS: GU8650000

DETAILS

MP Biomedicals - 02102790

Crystalline