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1221795-92-1 molecular structure
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tert-butyl (4aR,7S,8R,8aR)-8-(acetyloxy)-7-acetamido-2-phenyl-octahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate

ChemBase ID: 158849
Molecular Formular: C22H30N2O7
Molecular Mass: 434.4828
Monoisotopic Mass: 434.20530131
SMILES and InChIs

SMILES:
[C@H]12[C@@H]([C@@H](CN([C@@H]1COC(O2)c1ccccc1)C(=O)OC(C)(C)C)NC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)O[C@@H]1[C@H](NC(=O)C)CN([C@H]2[C@H]1OC(OC2)c1ccccc1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C22H30N2O7/c1-13(25)23-16-11-24(21(27)31-22(3,4)5)17-12-28-20(15-9-7-6-8-10-15)30-19(17)18(16)29-14(2)26/h6-10,16-20H,11-12H2,1-5H3,(H,23,25)/t16-,17+,18+,19+,20?/m0/s1
InChIKey:
WSSWCNOMZDCKSM-BJKADDSPSA-N

Cite this record

CBID:158849 http://www.chembase.cn/molecule-158849.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (4aR,7S,8R,8aR)-8-(acetyloxy)-7-acetamido-2-phenyl-octahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
IUPAC Traditional name
tert-butyl (4aR,7S,8R,8aR)-8-(acetyloxy)-7-acetamido-2-phenyl-hexahydro-2H-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
Synonyms
2-Acetamido-3-O-acetyl-4,6-O-benzylidene-N-(tert-butoxycarbonyl)-1,2,5-trideoxy-1,5-imino-D-glucitol
CAS Number
1221795-92-1
PubChem SID
162252984
PubChem CID
14890678

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A136260 external link Add to cart
PubChem 14890678 external link
Data Source Data ID Price
TRC
A136260 external link Add to cart Please log in.
Data Source Data ID
PubChem 14890678 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.766662  H Acceptors
H Donor LogD (pH = 5.5) 1.715619 
LogD (pH = 7.4) 1.7156192  Log P 1.7156193 
Molar Refractivity 108.7059 cm3 Polarizability 43.684303 Å3
Polar Surface Area 103.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
230-231°C dec. expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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