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21618-92-8 molecular structure
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5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one

ChemBase ID: 180141
Molecular Formular: C11H12O4
Molecular Mass: 208.21058
Monoisotopic Mass: 208.07355886
SMILES and InChIs

SMILES:
O1C(=O)CCC1Cc1cc(c(cc1)O)O
Canonical SMILES:
O=C1CCC(O1)Cc1ccc(c(c1)O)O
InChI:
InChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2
InChIKey:
ZNXXWTPQHVLMQT-UHFFFAOYSA-N

Cite this record

CBID:180141 http://www.chembase.cn/molecule-180141.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one
IUPAC Traditional name
5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one
Synonyms
5-[(3,4-Dihydroxyphenyl)methyl]oxolan-2-one
CAS Number
21618-92-8
PubChem SID
164236051
PubChem CID
152432

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Chemik CHB85509 external link Add to cart
PubChem 152432 external link
Data Source Data ID Price
Chemik
CHB85509 external link Add to cart Please log in.
Data Source Data ID
PubChem 152432 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.284113  H Acceptors
H Donor LogD (pH = 5.5) 1.6152512 
LogD (pH = 7.4) 1.6097245  Log P 1.6153221 
Molar Refractivity 53.3077 cm3 Polarizability 20.819191 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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