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23204-36-6 molecular structure
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7-hydroxy-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione

ChemBase ID: 34309
Molecular Formular: C12H6O4
Molecular Mass: 214.17364
Monoisotopic Mass: 214.02660867
SMILES and InChIs

SMILES:
c1cc2c3c(c1)cc(cc3C(=O)OC2=O)O
Canonical SMILES:
Oc1cc2cccc3c2c(c1)C(=O)OC3=O
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

Cite this record

CBID:34309 http://www.chembase.cn/molecule-34309.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
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
Synonyms
5-Hydroxy-1H,3H-benzo[de]isochromene-1,3-dione
5-hydroxybenzo[de]isochromene-1,3-dione
CAS Number
23204-36-6
MDL Number
MFCD00059759
PubChem SID
160997616
PubChem CID
598539

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 598539 external link

CALCULATED PROPERTIES

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 cm3 Polarizability 22.177847 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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