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62624-30-0 molecular structure
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5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one

ChemBase ID: 251171
Molecular Formular: C6H8O6
Molecular Mass: 176.12412
Monoisotopic Mass: 176.03208798
SMILES and InChIs

SMILES:
C1(=C(C(OC1=O)C(O)CO)O)O
Canonical SMILES:
OCC(C1OC(=O)C(=C1O)O)O
InChI:
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2
InChIKey:
CIWBSHSKHKDKBQ-UHFFFAOYSA-N

Cite this record

CBID:251171 http://www.chembase.cn/molecule-251171.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one
IUPAC Traditional name
C-level
Synonyms
5-(1,2-dihydroxyethyl)-3,4-dihydroxyfuran-2(5H)-one
CAS Number
62624-30-0
MDL Number
MFCD00066707
PubChem SID
164307081
PubChem CID
54676860

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-18134 external link Add to cart Please log in.
Data Source Data ID
PubChem 54676860 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3599176  H Acceptors
H Donor LogD (pH = 5.5) -3.082243 
LogD (pH = 7.4) -4.8322015  Log P -1.9135588 
Molar Refractivity 37.0321 cm3 Polarizability 14.376429 Å3
Polar Surface Area 107.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
193 - 195°C expand Show data source
Hydrophobicity(logP)
-1.76 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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