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164242600 molecular structure
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propan-2-yl 2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetate

ChemBase ID: 186690
Molecular Formular: C17H18O5
Molecular Mass: 302.32182
Monoisotopic Mass: 302.11542368
SMILES and InChIs

SMILES:
c1(=O)c2c(c3c(o1)cc(OCC(=O)OC(C)C)cc3)CCC2
Canonical SMILES:
CC(OC(=O)COc1ccc2c(c1)oc(=O)c1c2CCC1)C
InChI:
InChI=1S/C17H18O5/c1-10(2)21-16(18)9-20-11-6-7-13-12-4-3-5-14(12)17(19)22-15(13)8-11/h6-8,10H,3-5,9H2,1-2H3
InChIKey:
LSUJYLGSWXNZBY-UHFFFAOYSA-N

Cite this record

CBID:186690 http://www.chembase.cn/molecule-186690.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propan-2-yl 2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetate
IUPAC Traditional name
isopropyl 2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetate
PubChem SID
164242600
PubChem CID
2789344

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2789344 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6987367  LogD (pH = 7.4) 2.6987367 
Log P 2.6987367  Molar Refractivity 79.4708 cm3
Polarizability 31.166739 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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