CAS 476-66-4|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|4,4',5,5',6,6'-Hexahydroxydiphenic acid 2,6,2',6'-dilacto...

General Information

Structure

Molecular Formula

C₁₄H₁₀O₁₀

Molecular Mass

338.2232

Exact Mass

338.02739652

Charge

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

Canonic Smiles

Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O.O.O

Isomeric Smiles

O.O.Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O

Calculated Properties

JChem

Acid pKa

5.538316

H Acceptors

H Donor

LogD (pH = 5.5)

1.9992744

LogD (pH = 7.4)

-0.53068095

Log P

2.3159225

Molar Refractivity

70.6076

Polarizability

27.52004

Polar Surface Area

133.52

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

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 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

Synonyms

4,4',5,5',6,6'-Hexahydroxydiphenic acid 2,6,2',6'-dilactoneELLAGIC ACIDlagistaseBenzoaric acid2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione dihydrate6,7,13,14-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

IUPAC Traditional name

ellagic acid dihydrate

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem CID

PubChem SID