3,4,5-trihydroxy-6-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}oxane-2-carboxylic acid amine

• ChemBase ID: 133046
• Molecular Formular: C16H31NO7
• Molecular Mass: 349.41984
• Monoisotopic Mass: 349.21005234
• SMILES: CC1CCC(C(C1)OC1C(C(C(C(O1)C(=O)O)O)O)O)C(C)C.N
• Canonical SMILES: CC1CCC(C(C1)OC1OC(C(=O)O)C(C(C1O)O)O)C(C)C.N
• InChI: InChI=1S/C16H28O7.H3N/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21;/h7-14,16-19H,4-6H2,1-3H3,(H,20,21);1H3
• InChIKey: LBWTYLXUITZRIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trihydroxy-6-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}oxane-2-carboxylic acid amine
• IUPAC Traditional name: 3,4,5-trihydroxy-6-[(2-isopropyl-5-methylcyclohexyl)oxy]oxane-2-carboxylic acid amine
• Synonyms: Mentholglucuronic acid ammonium salt

Database IDs

• CAS Number: 104874-25-1
• MDL Number: MFCD00058239
• PubChem SID: 162227323; 24897062
• PubChem CID: 16219678

CALCULATED PROPERTIES

• Acid pKa: 3.9110594
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.38132527
• LogD (pH = 7.4): -1.9941368
• Log P: 1.2137121
• Molar Refractivity: 79.726 cm^3
• Polarizability: 32.641827 Å^3
• Polar Surface Area: 116.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3