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20245-39-0 molecular structure
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1,3,7-trihydroxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

ChemBase ID: 305504
Molecular Formular: C18H16O5
Molecular Mass: 312.31664
Monoisotopic Mass: 312.09977361
SMILES and InChIs

SMILES:
c1(ccc2c(c1)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O)O
Canonical SMILES:
CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)ccc(c1)O)C
InChI:
InChI=1S/C18H16O5/c1-9(2)3-5-11-13(20)8-15-16(17(11)21)18(22)12-7-10(19)4-6-14(12)23-15/h3-4,6-8,19-21H,5H2,1-2H3
InChIKey:
FLWKTILHZPCXDW-UHFFFAOYSA-N

Cite this record

CBID:305504 http://www.chembase.cn/molecule-305504.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,7-trihydroxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
IUPAC Traditional name
1,3,7-trihydroxy-2-(3-methylbut-2-en-1-yl)xanthen-9-one
Synonyms
1,3,7-Trihydroxy-2-prenylxanthone
CAS Number
20245-39-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02022
Data Source Data ID Price
BioBioPha
BBP02022 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.3543344  H Acceptors
H Donor LogD (pH = 5.5) 4.4215217 
LogD (pH = 7.4) 4.0961366  Log P 4.427511 
Molar Refractivity 87.0018 cm3 Polarizability 32.76596 Å3
Polar Surface Area 86.99 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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