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54952-43-1 molecular structure
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5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)-1,4-dihydronaphthalene-1,4-dione

ChemBase ID: 187254
Molecular Formular: C16H16O5
Molecular Mass: 288.29524
Monoisotopic Mass: 288.09977361
SMILES and InChIs

SMILES:
C1(=O)C(=CC(=O)c2c1c(ccc2O)O)C(CC=C(C)C)O
Canonical SMILES:
CC(=CCC(C1=CC(=O)c2c(C1=O)c(O)ccc2O)O)C
InChI:
InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3
InChIKey:
NEZONWMXZKDMKF-UHFFFAOYSA-N

Cite this record

CBID:187254 http://www.chembase.cn/molecule-187254.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)-1,4-dihydronaphthalene-1,4-dione
IUPAC Traditional name
5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)naphthalene-1,4-dione
Synonyms
5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)Naphthalene-1,4-dione
CAS Number
54952-43-1
PubChem SID
164243164
PubChem CID
5208

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5208 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.493785  H Acceptors
H Donor LogD (pH = 5.5) 3.0112047 
LogD (pH = 7.4) 2.9782586  Log P 3.011641 
Molar Refractivity 79.8202 cm3 Polarizability 29.49615 Å3
Polar Surface Area 94.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source
Classification
Rare Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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