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88798-74-7 molecular structure
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4-(3,5-dihydroxyphenoxy)oxanthrene-1,3,6,8-tetrol

ChemBase ID: 127216
Molecular Formular: C18H12O9
Molecular Mass: 372.28248
Monoisotopic Mass: 372.04813196
SMILES and InChIs

SMILES:
c1c(cc(cc1O)Oc1c(cc(c2c1Oc1c(cc(cc1O2)O)O)O)O)O
Canonical SMILES:
Oc1cc(O)cc(c1)Oc1c(O)cc(c2c1Oc1c(O)cc(cc1O2)O)O
InChI:
InChI=1S/C18H12O9/c19-7-1-8(20)3-10(2-7)25-16-12(23)6-13(24)17-18(16)27-15-11(22)4-9(21)5-14(15)26-17/h1-6,19-24H
InChIKey:
PCZZRBGISTUIOA-UHFFFAOYSA-N

Cite this record

CBID:127216 http://www.chembase.cn/molecule-127216.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3,5-dihydroxyphenoxy)oxanthrene-1,3,6,8-tetrol
IUPAC Traditional name
eckol
Synonyms
1-(3,5-dihydroxyphenoxy)-2,4,7,9-tetrahydroxydibenzo-1,4-dioxin
Eckol
CAS Number
88798-74-7
PubChem SID
162221538
PubChem CID
145937
CHEMBL
471187
Chemspider ID
128740
Wikipedia Title
Eckol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Wikipedia Eckol external link
PubChem 145937 external link
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7025056  H Acceptors
H Donor LogD (pH = 5.5) 2.676769 
LogD (pH = 7.4) 2.484363  Log P 2.6794696 
Molar Refractivity 90.6078 cm3 Polarizability 34.776505 Å3
Polar Surface Area 149.07 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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