6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione dihydrate

• ChemBase ID: 103233
• Molecular Formular: C14H10O10
• Molecular Mass: 338.2232
• Monoisotopic Mass: 338.02739652
• SMILES: O.O.Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O
• Canonical SMILES: Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O.O.O
• InChI: InChI=1S/C14H6O8.2H2O/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;2*1H2
• InChIKey: ZEPCRIPMALGRJR-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(14),4(16),5,7,11(15),12-hexaene-3,10-dione dihydrate; 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione dihydrate
• IUPAC Traditional name: ellagic acid dihydrate
• Synonyms: 2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione dihydrate; 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione dihydrate; Benzoaric acid; lagistase; 4,4',5,5',6,6'-Hexahydroxydiphenic acid 2,6,2',6'-dilactone; ELLAGIC ACID

Database IDs

• CAS Number: 476-66-4
• EC Number: 207-508-3
• MDL Number: MFCD00149494
• PubChem SID: 162090587
• PubChem CID: 16760409

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
• Hydrophobicity(logP): 0.376

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DJ2620000

Product Information

• Purity: 95%
• Salt Data: 2 H2O
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 02151029

Crystalline
Dihydrate
Reportedly suppresses the delayed cutaneous hypersensitivity reaction to tuberculin and bovine serum albumin in guinea pigs.

REFERENCES

• J. Immunol., 106: 450 (1971).