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1001424-68-5 molecular structure
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1,4,5,6-tetrahydroxy-7-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

ChemBase ID: 304794
Molecular Formular: C18H16O6
Molecular Mass: 328.31604
Monoisotopic Mass: 328.09468823
SMILES and InChIs

SMILES:
c12c(c(=O)c3c(o1)c(ccc3O)O)cc(c(c2O)O)CC=C(C)C
Canonical SMILES:
CC(=CCc1cc2c(c(c1O)O)oc1c(c2=O)c(O)ccc1O)C
InChI:
InChI=1S/C18H16O6/c1-8(2)3-4-9-7-10-15(22)13-11(19)5-6-12(20)18(13)24-17(10)16(23)14(9)21/h3,5-7,19-21,23H,4H2,1-2H3
InChIKey:
FPOOJYQXDQYQKU-UHFFFAOYSA-N

Cite this record

CBID:304794 http://www.chembase.cn/molecule-304794.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4,5,6-tetrahydroxy-7-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
IUPAC Traditional name
1,4,5,6-tetrahydroxy-7-(3-methylbut-2-en-1-yl)xanthen-9-one
Synonyms
1,4,5,6-Tetrahydroxy-7-prenylxanthone
CAS Number
1001424-68-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01080
Data Source Data ID Price
BioBioPha
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.3289423  H Acceptors
H Donor LogD (pH = 5.5) 4.1175957 
LogD (pH = 7.4) 3.764517  Log P 4.1239457 
Molar Refractivity 88.9827 cm3 Polarizability 33.398563 Å3
Polar Surface Area 107.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Yellow powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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