[(5R,7S,8S,8aR)-5-ethyl-8-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate

C11H17NO5 — CID 11481918

IUPAC[(5R,7S,8S,8aR)-5-ethyl-8-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate
SMILESCC[C@@H]1C[C@H](OC(C)=O)[C@@H](O)[C@H]2COC(=O)N12
InChIInChI=1S/C11H17NO5/c1-3-7-4-9(17-6(2)13)10(14)8-5-16-11(15)12(7)8/h7-10,14H,3-5H2,1-2H3/t7-,8-,9+,10+/m1/s1
InChIKeyGYDWCWPWJTYJMT-IMSYWVGJSA-N
MW243.26 g/mol
LogP0.28
Rot. Bonds2

About [(5R,7S,8S,8aR)-5-ethyl-8-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate

[(5R,7S,8S,8aR)-5-ethyl-8-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate (PubChem CID 11481918) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is [(5R,7S,8S,8aR)-5-ethyl-8-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate.

Molecular Properties

Compound Name[(5R,7S,8S,8aR)-5-ethyl-8-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate
PubChem CID11481918
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name[(5R,7S,8S,8aR)-5-ethyl-8-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate
SMILESCC[C@@H]1C[C@H](OC(C)=O)[C@@H](O)[C@H]2COC(=O)N12
InChIInChI=1S/C11H17NO5/c1-3-7-4-9(17-6(2)13)10(14)8-5-16-11(15)12(7)8/h7-10,14H,3-5H2,1-2H3/t7-,8-,9+,10+/m1/s1
InChIKeyGYDWCWPWJTYJMT-IMSYWVGJSA-N
XLogP0.28
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(5R,7S,8S,8aR)-5-ethyl-8-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate with MolForge

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Related Compounds

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Celgosivir Hydrochloride
CID 3033824
(5R,6S,7R,8R,8aR)-6,7,8-trihydroxy-5-octyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 46900335
3-Hydroxy-4-(hydroxymethyl)-2-tetradecyl-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-6-one
CID 85153258
(1,7,8-Trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl) butanoate
CID 500054
1,6,7,8-Indolizinetetrol, octahydro-, 1,7,8-triacetate, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 10958018
6-O-Acetyl castanospermine
CID 363391
6-O-Butyrylcastanospermine
CID 363392
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CID 14589997
[(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
CID 14590001
(5R,6S,7S,8S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 117906903

Frequently Asked Questions

What is the IUPAC name of [(5R,7S,8S,8aR)-5-ethyl-8-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate?
The IUPAC name of [(5R,7S,8S,8aR)-5-ethyl-8-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate (CID 11481918) is [(5R,7S,8S,8aR)-5-ethyl-8-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate.
What is the SMILES notation for [(5R,7S,8S,8aR)-5-ethyl-8-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate?
The canonical SMILES for [(5R,7S,8S,8aR)-5-ethyl-8-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate is CC[C@@H]1C[C@H](OC(C)=O)[C@@H](O)[C@H]2COC(=O)N12.
What is the InChIKey of [(5R,7S,8S,8aR)-5-ethyl-8-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate?
The InChIKey is GYDWCWPWJTYJMT-IMSYWVGJSA-N. The full InChI is InChI=1S/C11H17NO5/c1-3-7-4-9(17-6(2)13)10(14)8-5-16-11(15)12(7)8/h7-10,14H,3-5H2,1-2H3/t7-,8-,9+,10+/m1/s1.
What are the key properties of [(5R,7S,8S,8aR)-5-ethyl-8-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate?
[(5R,7S,8S,8aR)-5-ethyl-8-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate has a molecular weight of 243.26 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7S,8S,8aR)-5-ethyl-8-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate is sourced from PubChem (CID 11481918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).