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

C15H19NO3Se — CID 23730293

IUPAC(5R,7S,8S,8aR)-5-ethyl-8-hydroxy-7-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCC[C@@H]1C[C@H]([Se]c2ccccc2)[C@@H](O)[C@H]2COC(=O)N12
InChIInChI=1S/C15H19NO3Se/c1-2-10-8-13(20-11-6-4-3-5-7-11)14(17)12-9-19-15(18)16(10)12/h3-7,10,12-14,17H,2,8-9H2,1H3/t10-,12-,13+,14+/m1/s1
InChIKeyHXLKFOVEJPZXAG-ZZVYKPCYSA-N
MW340.28 g/mol
LogP1.17
Rot. Bonds3

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

(5R,7S,8S,8aR)-5-ethyl-8-hydroxy-7-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 23730293) has the molecular formula C15H19NO3Se and a molecular weight of 340.28 g/mol. Its IUPAC name is (5R,7S,8S,8aR)-5-ethyl-8-hydroxy-7-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(5R,7S,8S,8aR)-5-ethyl-8-hydroxy-7-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID23730293
Molecular FormulaC15H19NO3Se
Molecular Weight340.28 g/mol
Exact Mass341.05
IUPAC Name(5R,7S,8S,8aR)-5-ethyl-8-hydroxy-7-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCC[C@@H]1C[C@H]([Se]c2ccccc2)[C@@H](O)[C@H]2COC(=O)N12
InChIInChI=1S/C15H19NO3Se/c1-2-10-8-13(20-11-6-4-3-5-7-11)14(17)12-9-19-15(18)16(10)12/h3-7,10,12-14,17H,2,8-9H2,1H3/t10-,12-,13+,14+/m1/s1
InChIKeyHXLKFOVEJPZXAG-ZZVYKPCYSA-N
XLogP1.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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

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Related Compounds

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(5R,6R,7S,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
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5-(hydroxymethyl)-8-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
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CID 67174968
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(4R)-4-ethyl-3-[(2R,4R)-4-[(2-methylpropan-2-yl)oxy]-6-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-2-yl]-1,3-oxazolidin-2-one
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methyl (2R,3S,4S)-2-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-diphenyl-3,4-dihydro-2H-pyran-6-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (5R,7S,8S,8aR)-5-ethyl-8-hydroxy-7-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (5R,7S,8S,8aR)-5-ethyl-8-hydroxy-7-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 23730293) is (5R,7S,8S,8aR)-5-ethyl-8-hydroxy-7-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (5R,7S,8S,8aR)-5-ethyl-8-hydroxy-7-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (5R,7S,8S,8aR)-5-ethyl-8-hydroxy-7-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is CC[C@@H]1C[C@H]([Se]c2ccccc2)[C@@H](O)[C@H]2COC(=O)N12.
What is the InChIKey of (5R,7S,8S,8aR)-5-ethyl-8-hydroxy-7-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is HXLKFOVEJPZXAG-ZZVYKPCYSA-N. The full InChI is InChI=1S/C15H19NO3Se/c1-2-10-8-13(20-11-6-4-3-5-7-11)14(17)12-9-19-15(18)16(10)12/h3-7,10,12-14,17H,2,8-9H2,1H3/t10-,12-,13+,14+/m1/s1.
What are the key properties of (5R,7S,8S,8aR)-5-ethyl-8-hydroxy-7-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(5R,7S,8S,8aR)-5-ethyl-8-hydroxy-7-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 340.28 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,8S,8aR)-5-ethyl-8-hydroxy-7-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 23730293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).