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162214385 molecular structure
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6-hydroxy-7-methyl-2-(propan-2-ylidene)-2,3-dihydro-1-benzofuran-3-one

ChemBase ID: 120032
Molecular Formular: C12H12O3
Molecular Mass: 204.22188
Monoisotopic Mass: 204.07864424
SMILES and InChIs

SMILES:
c12OC(=C(C)C)C(=O)c1ccc(c2C)O
Canonical SMILES:
CC(=C1Oc2c(C1=O)ccc(c2C)O)C
InChI:
InChI=1S/C12H12O3/c1-6(2)11-10(14)8-4-5-9(13)7(3)12(8)15-11/h4-5,13H,1-3H3
InChIKey:
JGXZTJOAESABNX-UHFFFAOYSA-N

Cite this record

CBID:120032 http://www.chembase.cn/molecule-120032.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-hydroxy-7-methyl-2-(propan-2-ylidene)-2,3-dihydro-1-benzofuran-3-one
IUPAC Traditional name
6-hydroxy-7-methyl-2-(propan-2-ylidene)-1-benzofuran-3-one
Synonyms
6-hydroxy-7-methyl-2-(propan-2-ylidene)benzofuran-3(2H)-one
PubChem SID
162214385
PubChem CID
49651892

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49651892 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.099027  H Acceptors
H Donor LogD (pH = 5.5) 2.437903 
LogD (pH = 7.4) 2.3603888  Log P 2.4389877 
Molar Refractivity 58.2554 cm3 Polarizability 21.66156 Å3
Polar Surface Area 46.53 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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