(5S,6S,8aS)-6-ethenyl-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C11H17NO3 — CID 11138399

IUPAC(5S,6S,8aS)-6-ethenyl-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESC=C[C@@H]1CC[C@H]2COC(=O)N2[C@H]1CCO
InChIInChI=1S/C11H17NO3/c1-2-8-3-4-9-7-15-11(14)12(9)10(8)5-6-13/h2,8-10,13H,1,3-7H2/t8-,9+,10+/m1/s1
InChIKeyOCDOGGQEWBPIFZ-UTLUCORTSA-N
MW211.26 g/mol
LogP1.15
Rot. Bonds3

About (5S,6S,8aS)-6-ethenyl-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(5S,6S,8aS)-6-ethenyl-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 11138399) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is (5S,6S,8aS)-6-ethenyl-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(5S,6S,8aS)-6-ethenyl-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID11138399
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(5S,6S,8aS)-6-ethenyl-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESC=C[C@@H]1CC[C@H]2COC(=O)N2[C@H]1CCO
InChIInChI=1S/C11H17NO3/c1-2-8-3-4-9-7-15-11(14)12(9)10(8)5-6-13/h2,8-10,13H,1,3-7H2/t8-,9+,10+/m1/s1
InChIKeyOCDOGGQEWBPIFZ-UTLUCORTSA-N
XLogP1.15
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 ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,6S,8aS)-6-ethenyl-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (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) is (5S,6S,8aS)-6-ethenyl-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (5S,6S,8aS)-6-ethenyl-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (5S,6S,8aS)-6-ethenyl-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is C=C[C@@H]1CC[C@H]2COC(=O)N2[C@H]1CCO.
What is the InChIKey of (5S,6S,8aS)-6-ethenyl-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is OCDOGGQEWBPIFZ-UTLUCORTSA-N. The full InChI is InChI=1S/C11H17NO3/c1-2-8-3-4-9-7-15-11(14)12(9)10(8)5-6-13/h2,8-10,13H,1,3-7H2/t8-,9+,10+/m1/s1.
What are the key properties of (5S,6S,8aS)-6-ethenyl-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(5S,6S,8aS)-6-ethenyl-5-(2-hydroxyethyl)-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 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,8aS)-6-ethenyl-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 11138399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).