7-hydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one hydrate

• ChemBase ID: 102434
• Molecular Formular: C15H18O10
• Molecular Mass: 358.29742
• Monoisotopic Mass: 358.08999678
• SMILES: O.OCC1OC(Oc2cc3c(oc(=O)cc3)cc2O)C(O)C(O)C1O
• Canonical SMILES: OCC1OC(Oc2cc3ccc(=O)oc3cc2O)C(C(C1O)O)O.O
• InChI: InChI=1S/C15H16O9.H2O/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17;/h1-4,10,12-17,19-21H,5H2;1H2
• InChIKey: CQYPGSKIFJFVDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one hydrate
• IUPAC Traditional name: esculin hydrate
• Synonyms: 6,7-Dihydrocoumarin-6-glucoside; ESCULIN MONOHYDRATE

Database IDs

• CAS Number: 531-75-9
• EC Number: 208-517-5
• PubChem SID: 162089599
• PubChem CID: 44134702

CALCULATED PROPERTIES

• Acid pKa: 8.116544
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -1.0928804
• LogD (pH = 7.4): -1.1675371
• Log P: -1.0918391
• Molar Refractivity: 77.6548 cm^3
• Polarizability: 30.738152 Å^3
• Polar Surface Area: 145.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-198°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DJ3085000

DETAILS

MP Biomedicals - 02101655

Crystalline Monohydrate