(5S,8S,8aS)-5-but-3-enyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C11H17NO3 — CID 15286386

IUPAC(5S,8S,8aS)-5-but-3-enyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESC=CCC[C@H]1CC[C@H](O)[C@@H]2COC(=O)N12
InChIInChI=1S/C11H17NO3/c1-2-3-4-8-5-6-10(13)9-7-15-11(14)12(8)9/h2,8-10,13H,1,3-7H2/t8-,9-,10-/m0/s1
InChIKeyYXZOMWZQXLTGNY-GUBZILKMSA-N
MW211.26 g/mol
LogP1.30
Rot. Bonds3

About (5S,8S,8aS)-5-but-3-enyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(5S,8S,8aS)-5-but-3-enyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 15286386) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is (5S,8S,8aS)-5-but-3-enyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(5S,8S,8aS)-5-but-3-enyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID15286386
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(5S,8S,8aS)-5-but-3-enyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESC=CCC[C@H]1CC[C@H](O)[C@@H]2COC(=O)N12
InChIInChI=1S/C11H17NO3/c1-2-3-4-8-5-6-10(13)9-7-15-11(14)12(8)9/h2,8-10,13H,1,3-7H2/t8-,9-,10-/m0/s1
InChIKeyYXZOMWZQXLTGNY-GUBZILKMSA-N
XLogP1.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,8S,8aS)-5-but-3-enyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one with MolForge

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Related Compounds

(5S,8aS)-5-prop-2-enyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 11008552
(5S,6S,8aR)-5-prop-2-enyl-1,2,3,5,6,7,8,8a-octahydroindolizin-6-ol
CID 139195362
(4S)-4-[(1R)-1-hydroxyhex-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 176319823
5-Prop-2-enyl-1,2,3,5,6,7,8,8a-octahydroindolizin-6-ol
CID 5231832
(5R,8S,8aR)-5-ethenyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 10749969
(5S,8S,8aR)-5-ethenyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 10845174
(5S,6S,8aS)-6-ethenyl-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 11138399
(5S,8R,8aS)-5-but-3-enyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 11745915
(5R,6R,8aS)-5-prop-2-enyl-1,2,3,5,6,7,8,8a-octahydroindolizin-6-ol
CID 12087832
8-Hydroxy-5-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 14638531
(5R,8aR)-5-prop-2-enyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 73212156
5-(2-hydroxyethyl)-8-methylidene-5,6,7,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 130145028

Frequently Asked Questions

What is the IUPAC name of (5S,8S,8aS)-5-but-3-enyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (5S,8S,8aS)-5-but-3-enyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 15286386) is (5S,8S,8aS)-5-but-3-enyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (5S,8S,8aS)-5-but-3-enyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (5S,8S,8aS)-5-but-3-enyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is C=CCC[C@H]1CC[C@H](O)[C@@H]2COC(=O)N12.
What is the InChIKey of (5S,8S,8aS)-5-but-3-enyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is YXZOMWZQXLTGNY-GUBZILKMSA-N. The full InChI is InChI=1S/C11H17NO3/c1-2-3-4-8-5-6-10(13)9-7-15-11(14)12(8)9/h2,8-10,13H,1,3-7H2/t8-,9-,10-/m0/s1.
What are the key properties of (5S,8S,8aS)-5-but-3-enyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(5S,8S,8aS)-5-but-3-enyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 211.26 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,8aS)-5-but-3-enyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 15286386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).