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164251637 molecular structure
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methyl 2-{4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetate

ChemBase ID: 195727
Molecular Formular: C18H20O5
Molecular Mass: 316.3484
Monoisotopic Mass: 316.13107374
SMILES and InChIs

SMILES:
c1(c(=O)oc2c(c1C)ccc(c2)OCC=C(C)C)CC(=O)OC
Canonical SMILES:
COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC=C(C)C
InChI:
InChI=1S/C18H20O5/c1-11(2)7-8-22-13-5-6-14-12(3)15(10-17(19)21-4)18(20)23-16(14)9-13/h5-7,9H,8,10H2,1-4H3
InChIKey:
SIPRKAZSAVZCAH-UHFFFAOYSA-N

Cite this record

CBID:195727 http://www.chembase.cn/molecule-195727.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-{4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetate
IUPAC Traditional name
methyl 2-{4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetate
PubChem SID
164251637
PubChem CID
907221

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 907221 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9521005  LogD (pH = 7.4) 2.9521005 
Log P 2.9521005  Molar Refractivity 86.8046 cm3
Polarizability 33.479263 Å3 Polar Surface Area 61.83 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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