Home > Compound List > Compound details
136345-68-1 molecular structure
click picture or here to close

(1R)-2-(acetyloxy)-1-[(2S,3S,4S)-3,4-bis(acetyloxy)-5-oxooxolan-2-yl]ethyl acetate

ChemBase ID: 169815
Molecular Formular: C14H18O10
Molecular Mass: 346.28672
Monoisotopic Mass: 346.08999678
SMILES and InChIs

SMILES:
[C@H]1(C(=O)O[C@H]([C@@H]1OC(=O)C)[C@@H](COC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)OC[C@H]([C@@H]1OC(=O)[C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C14H18O10/c1-6(15)20-5-10(21-7(2)16)11-12(22-8(3)17)13(14(19)24-11)23-9(4)18/h10-13H,5H2,1-4H3/t10-,11+,12+,13+/m1/s1
InChIKey:
DDWMFFZVZXMXCS-VOAKCMCISA-N

Cite this record

CBID:169815 http://www.chembase.cn/molecule-169815.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-2-(acetyloxy)-1-[(2S,3S,4S)-3,4-bis(acetyloxy)-5-oxooxolan-2-yl]ethyl acetate
IUPAC Traditional name
(1R)-2-(acetyloxy)-1-[(2S,3S,4S)-3,4-bis(acetyloxy)-5-oxooxolan-2-yl]ethyl acetate
Synonyms
D-Gulonic Acid-γ-lactone 2,3,5,6-Tetraacetate
D-Gulono-1,4-lactone 2,3,5,6-Tetraacetate
CAS Number
136345-68-1
PubChem SID
162263947
PubChem CID
71317181

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC G855005 external link Add to cart
PubChem 71317181 external link
Data Source Data ID Price
TRC
G855005 external link Add to cart Please log in.
Data Source Data ID
PubChem 71317181 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.762274  H Acceptors
H Donor LogD (pH = 5.5) -0.98077154 
LogD (pH = 7.4) -0.98077154  Log P -0.98077154 
Molar Refractivity 71.3848 cm3 Polarizability 30.03589 Å3
Polar Surface Area 131.5 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
88-93°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - G855005 external link
D-Gulono-1,4-lactone derivative.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle