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

• ChemBase ID: 133700
• Molecular Formular: C15H18O10
• Molecular Mass: 358.29742
• Monoisotopic Mass: 358.08999678
• SMILES: c1cc(=O)oc2c1cc(c(c2)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)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/t10-,12-,13+,14-,15-;/m1./s1
• InChIKey: CQYPGSKIFJFVDQ-QWFKVUSTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one hydrate
• IUPAC Traditional name: (-)-esculin hydrate
• Synonyms: Esculin hydrate; 6,7-Dihydroxycoumarin 6-glucoside; Aesculin; Aesculinum; Esculetin-6-β-D-glucopyranoside; Esculin sesquihydrate

Database IDs

• CAS Number: 531-75-9(anhydrous); 66778-17-4
• EC Number: 208-517-5
• MDL Number: MFCD00149492
• Beilstein Number: 95387
• PubChem SID: 24894668; 162227977; 24845257
• PubChem CID: 16211025

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

Safety Information

• RTECS: DJ3085000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%
• Grade: DAB
• Salt Data: H2O
• Pharmacopeia: testing & handling conforms to Pharmacopeia
• Empirical Formula (Hill Notation): C15H16O9 · 1.5H2O
• Classification: Genuine Natural Compounds