CAS 23204-36-6|7-hydroxy-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione|7-hydroxy-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione|5-Hydroxy-1H,3H-benzo...

General Information

Structure

Molecular Formula

C₁₂H₆O₄

Molecular Mass

214.17364

Exact Mass

214.02660867

Charge

InChI

InChI=1S/C12H6O4/c13-7-4-6-2-1-3-8-10(6)9(5-7)12(15)16-11(8)14/h1-5,13H

InChIKey

FKVNZFAMXGMPOU-UHFFFAOYSA-N

Canonic Smiles

Oc1cc2cccc3c2c(c1)C(=O)OC3=O

Isomeric Smiles

c1cc2c3c(c1)cc(cc3C(=O)OC2=O)O

Calculated Properties

JChem

Acid pKa

8.3648405

H Acceptors

H Donor

LogD (pH = 5.5)

2.1079068

LogD (pH = 7.4)

2.0641136

Log P

2.108495

Molar Refractivity

55.7961

Polarizability

22.177847

Polar Surface Area

63.6

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

7-hydroxy-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione 11-hydroxy-3-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione

Synonyms

5-Hydroxy-1H,3H-benzo[de]isochromene-1,3-dione5-hydroxybenzo[de]isochromene-1,3-dione

IUPAC Traditional name

7-hydroxy-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione 11-hydroxy-3-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

CAS Number

MDL Number

Registration numbers

Properties