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66966-07-2 molecular structure
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[(2S,3S,4R,5S,6R)-3,4,5,6-tetrakis(acetyloxy)oxan-2-yl]methyl acetate

ChemBase ID: 132048
Molecular Formular: C16H22O11
Molecular Mass: 390.33928
Monoisotopic Mass: 390.11621152
SMILES and InChIs

SMILES:
CC(=O)OC[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)OC[C@@H]1O[C@H](OC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15-,16-/m0/s1
InChIKey:
LPTITAGPBXDDGR-QMHWVQJVSA-N

Cite this record

CBID:132048 http://www.chembase.cn/molecule-132048.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2S,3S,4R,5S,6R)-3,4,5,6-tetrakis(acetyloxy)oxan-2-yl]methyl acetate
IUPAC Traditional name
[(2S,3S,4R,5S,6R)-3,4,5,6-tetrakis(acetyloxy)oxan-2-yl]methyl acetate
Synonyms
β-L-Glucose pentaacetate
CAS Number
66966-07-2
MDL Number
MFCD00069796
PubChem SID
162226325
PubChem CID
9821753

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
G1769 external link Add to cart Please log in.
Data Source Data ID
PubChem 9821753 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.72691214  LogD (pH = 7.4) -0.72691214 
Log P -0.72691214  Molar Refractivity 81.6809 cm3
Polarizability 34.419 Å3 Polar Surface Area 140.73 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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