methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(pyren-1-yloxy)oxane-2-carboxylate

• ChemBase ID: 171240
• Molecular Formular: C23H20O7
• Molecular Mass: 408.4007
• Monoisotopic Mass: 408.12090298
• SMILES: c12cccc3c1c1c(cc3)ccc(c1cc2)O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@@H]1O)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](Oc2ccc3c4c2ccc2c4c(cc3)ccc2)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C23H20O7/c1-28-22(27)21-19(25)18(24)20(26)23(30-21)29-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12/h2-10,18-21,23-26H,1H3/t18-,19-,20+,21-,23+/m0/s1
• InChIKey: QBUWXDUHRNYSFD-KHYDEXNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(pyren-1-yloxy)oxane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(pyren-1-yloxy)oxane-2-carboxylate
• Synonyms: 1-Pyrenyl β-D-Glucopyranosiduronic Acid Methyl Ester; 1-Hydroxypyrene β-D-Glucuronide Methyl Ester

Database IDs

• PubChem SID: 164227150
• PubChem CID: 71749319

CALCULATED PROPERTIES

• Polarizability: 45.55442 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.165675
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.1784625
• LogD (pH = 7.4): 2.178455
• Log P: 2.1784627
• Molar Refractivity: 105.4844 cm^3

PROPERTIES

Physical Property

• Apperance: Light Yellow Solid

DETAILS

Toronto Research Chemicals - H952760

An intermediate for the prepararion of 1-Hydroxypyrene β-D-Glucuronide, a metabolite of 1-Hydroxypyrene.