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149913-46-2 molecular structure
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(1S,2R,8S,8aR)-2,8-bis(acetyloxy)-5-oxo-1,2,3,5,8,8a-hexahydroindolizin-1-yl acetate

ChemBase ID: 178845
Molecular Formular: C14H17NO7
Molecular Mass: 311.28728
Monoisotopic Mass: 311.10050189
SMILES and InChIs

SMILES:
[C@@H]1(C=CC(=O)N2[C@H]1[C@@H]([C@@H](C2)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)O[C@@H]1CN2[C@@H]([C@@H]1OC(=O)C)[C@H](C=CC2=O)OC(=O)C
InChI:
InChI=1S/C14H17NO7/c1-7(16)20-10-4-5-12(19)15-6-11(21-8(2)17)14(13(10)15)22-9(3)18/h4-5,10-11,13-14H,6H2,1-3H3/t10-,11+,13+,14+/m0/s1
InChIKey:
UVXMIOMJNNRVNX-OIMNJJJWSA-N

Cite this record

CBID:178845 http://www.chembase.cn/molecule-178845.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,8S,8aR)-2,8-bis(acetyloxy)-5-oxo-1,2,3,5,8,8a-hexahydroindolizin-1-yl acetate
IUPAC Traditional name
(1S,2R,8S,8aR)-1,8-bis(acetyloxy)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-2-yl acetate
Synonyms
[1S-(1α,2α,8β,8aβ)]-1,2,8-Tris(acetyloxy)-2,3,8,8a-tetrahydro5(1H)-indolizinone
(1S,2R,8R,8aR)-1,2,8-Triacetoxy-1,2,3,5,8,8a-hexahydro-5-oxyindolizine
CAS Number
149913-46-2
PubChem SID
164234755
PubChem CID
71752662

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T721025 external link Add to cart
PubChem 71752662 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 71752662 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.18025  H Acceptors
H Donor LogD (pH = 5.5) -0.881617 
LogD (pH = 7.4) -0.88158983  Log P -0.88158876 
Molar Refractivity 71.1371 cm3 Polarizability 28.547829 Å3
Polar Surface Area 99.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Off-White Needles 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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