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4163-65-9 molecular structure
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[3,4,5,6-tetrakis(acetyloxy)oxan-2-yl]methyl acetate

ChemBase ID: 133829
Molecular Formular: C16H22O11
Molecular Mass: 390.33928
Monoisotopic Mass: 390.11621152
SMILES and InChIs

SMILES:
CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)OCC1OC(OC(=O)C)C(C(C1OC(=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
InChIKey:
LPTITAGPBXDDGR-UHFFFAOYSA-N

Cite this record

CBID:133829 http://www.chembase.cn/molecule-133829.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3,4,5,6-tetrakis(acetyloxy)oxan-2-yl]methyl acetate
IUPAC Traditional name
[3,4,5,6-tetrakis(acetyloxy)oxan-2-yl]methyl acetate
Synonyms
1,2,3,4,6-Penta-O-acetyl-α-D-mannopyranose
α-D-Mannose pentaacetate
CAS Number
4163-65-9
MDL Number
MFCD00069798
PubChem SID
162228106
24897100
PubChem CID
79064

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M6633 external link Add to cart Please log in.
Data Source Data ID
PubChem 79064 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
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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