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3427-45-0 molecular structure
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[3,4,5-tris(acetyloxy)-6-phenoxyoxan-2-yl]methyl acetate

ChemBase ID: 134301
Molecular Formular: C20H24O10
Molecular Mass: 424.39856
Monoisotopic Mass: 424.13694697
SMILES and InChIs

SMILES:
CC(=O)OCC1C(C(C(C(O1)Oc1ccccc1)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)OCC1OC(Oc2ccccc2)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C20H24O10/c1-11(21)25-10-16-17(26-12(2)22)18(27-13(3)23)19(28-14(4)24)20(30-16)29-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3
InChIKey:
HPKPFIHCMIKXMU-UHFFFAOYSA-N

Cite this record

CBID:134301 http://www.chembase.cn/molecule-134301.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3,4,5-tris(acetyloxy)-6-phenoxyoxan-2-yl]methyl acetate
IUPAC Traditional name
[3,4,5-tris(acetyloxy)-6-phenoxyoxan-2-yl]methyl acetate
Synonyms
Phenyl α-D-glucoside tetraacetate
Phenyl 2,3,4,5-tetra-O-acetyl-α-D-glucopyranoside
CAS Number
3427-45-0
MDL Number
MFCD00064090
PubChem SID
24898791
162228578
PubChem CID
299829

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P6751 external link Add to cart Please log in.
Data Source Data ID
PubChem 299829 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1661141  LogD (pH = 7.4) 1.1661141 
Log P 1.1661141  Molar Refractivity 96.7893 cm3
Polarizability 40.035408 Å3 Polar Surface Area 123.66 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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