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88478-44-8 molecular structure
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8-(1-ethoxy-2-hydroxy-3-methylbut-3-en-1-yl)-7-methoxy-2H-chromen-2-one

ChemBase ID: 304316
Molecular Formular: C17H20O5
Molecular Mass: 304.3377
Monoisotopic Mass: 304.13107374
SMILES and InChIs

SMILES:
c1c(c(c2c(c1)ccc(=O)o2)C(C(C(=C)C)O)OCC)OC
Canonical SMILES:
CCOC(c1c(OC)ccc2c1oc(=O)cc2)C(C(=C)C)O
InChI:
InChI=1S/C17H20O5/c1-5-21-17(15(19)10(2)3)14-12(20-4)8-6-11-7-9-13(18)22-16(11)14/h6-9,15,17,19H,2,5H2,1,3-4H3
InChIKey:
GDLSTIJVZWVVPB-UHFFFAOYSA-N

Cite this record

CBID:304316 http://www.chembase.cn/molecule-304316.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-(1-ethoxy-2-hydroxy-3-methylbut-3-en-1-yl)-7-methoxy-2H-chromen-2-one
IUPAC Traditional name
8-(1-ethoxy-2-hydroxy-3-methylbut-3-en-1-yl)-7-methoxychromen-2-one
Synonyms
Murraxocin
CAS Number
88478-44-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00463
Data Source Data ID Price
BioBioPha
BBP00463 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 2.2623158  Log P 2.2623162 
Molar Refractivity 83.4049 cm3 Polarizability 32.180798 Å3
Polar Surface Area 64.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 13.423743 
H Acceptors H Donor
LogD (pH = 5.5) 2.2623162 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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