(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid; cyclohexanamine

• ChemBase ID: 134328
• Molecular Formular: C18H27NO7
• Molecular Mass: 369.40948
• Monoisotopic Mass: 369.17875221
• SMILES: c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O)O)O.C1CCC(CC1)N
• Canonical SMILES: OC(=O)[C@@H]1O[C@@H](Oc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O.NC1CCCCC1
• InChI: InChI=1S/C12H14O7.C6H13N/c13-7-8(14)10(11(16)17)19-12(9(7)15)18-6-4-2-1-3-5-6;7-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17);6H,1-5,7H2/t7-,8-,9+,10+,12+;/m0./s1
• InChIKey: YESLUVIFWFRPII-HNXNNCCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid; cyclohexanamine
• IUPAC Traditional name: (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid; cyclohexylamine
• Synonyms: Phenyl α-L-iduronide cyclohexylammonium salt

Database IDs

• CAS Number: 39031-70-4
• MDL Number: MFCD00083482
• PubChem SID: 162228605
• PubChem CID: 71308790

CALCULATED PROPERTIES

• Acid pKa: 3.3626032
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.4014032
• LogD (pH = 7.4): -3.690188
• Log P: -0.27811307
• Molar Refractivity: 60.0507 cm^3
• Polarizability: 24.593225 Å^3
• Polar Surface Area: 116.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter