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517-88-4 molecular structure
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5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-en-1-yl]-1,4-dihydronaphthalene-1,4-dione

ChemBase ID: 125679
Molecular Formular: C16H16O5
Molecular Mass: 288.29524
Monoisotopic Mass: 288.09977361
SMILES and InChIs

SMILES:
O=C1c2c(O)ccc(O)c2C(=O)C(=C1)[C@@H](O)CC=C(C)C
Canonical SMILES:
CC(=CC[C@@H](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/t10-/m0/s1
InChIKey:
NEZONWMXZKDMKF-JTQLQIEISA-N

Cite this record

CBID:125679 http://www.chembase.cn/molecule-125679.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-en-1-yl]-1,4-dihydronaphthalene-1,4-dione
IUPAC Traditional name
alkannin
Synonyms
C.I. Natural Red 20
Alkanet extract
Alkannin
5,8-dihydroxy-2-((1s)-1-hydroxy-4-methylpent-3-enyl)Naphthalene-1,4-dione
CAS Number
517-88-4
PubChem SID
162220029
PubChem CID
72521
CHEMBL
28457
Chemspider ID
65430
KEGG ID
C10292
Wikipedia Title
Alkannin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
A&J Pharmtech
AJA-O10529 external link Add to cart Please log in.

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

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Sparingly soluble in water expand Show data source
Apperance
Red-brown crystalline prisms expand Show data source
Melting Point
149°C expand Show data source
Boiling Point
567°C expand Show data source
Density
1.15 g/mL expand Show data source
LD50
3.0 g/kg (mice) expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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