6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione hydrate

• ChemBase ID: 147649
• Molecular Formular: C14H8O9
• Molecular Mass: 320.20792
• Monoisotopic Mass: 320.01683184
• SMILES: c1c2c3c4c(cc(c(c4oc2=O)O)O)c(=O)oc3c(c1O)O.O
• Canonical SMILES: Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O.O
• InChI: InChI=1S/C14H6O8.H2O/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19;/h1-2,15-18H;1H2
• InChIKey: UOZZJRXBNGVIKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^4,^1^6.0^1^1,^1^5]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione hydrate
• IUPAC Traditional name: ellagic acid hydrate
• Synonyms: Ellagic acid hydrate; 鞣花酸 水合物

Database IDs

• PubChem SID: 24863160; 162241836
• PubChem CID: 16212384

CALCULATED PROPERTIES

• Acid pKa: 5.538316
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.9992744
• LogD (pH = 7.4): -0.53068095
• Log P: 2.3159225
• Molar Refractivity: 70.6076 cm^3
• Polarizability: 27.52004 Å^3
• Polar Surface Area: 133.52 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: technical grade
• Empirical Formula (Hill Notation): C14H6O8 · xH2O

DETAILS

Sigma Aldrich - 372749

Packaging
10 g in poly bottle