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

C9H13NO3 — CID 10845174

IUPAC(5S,8S,8aR)-5-ethenyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESC=C[C@@H]1CC[C@H](O)[C@H]2COC(=O)N12
InChIInChI=1S/C9H13NO3/c1-2-6-3-4-8(11)7-5-13-9(12)10(6)7/h2,6-8,11H,1,3-5H2/t6-,7-,8+/m1/s1
InChIKeyWURXCIBOKCVESH-PRJMDXOYSA-N
MW183.21 g/mol
LogP0.52
Rot. Bonds1

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

(5S,8S,8aR)-5-ethenyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 10845174) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (5S,8S,8aR)-5-ethenyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(5S,8S,8aR)-5-ethenyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID10845174
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(5S,8S,8aR)-5-ethenyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESC=C[C@@H]1CC[C@H](O)[C@H]2COC(=O)N12
InChIInChI=1S/C9H13NO3/c1-2-6-3-4-8(11)7-5-13-9(12)10(6)7/h2,6-8,11H,1,3-5H2/t6-,7-,8+/m1/s1
InChIKeyWURXCIBOKCVESH-PRJMDXOYSA-N
XLogP0.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.52
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,8S,8aR)-5-ethenyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (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) is (5S,8S,8aR)-5-ethenyl-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,8aR)-5-ethenyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (5S,8S,8aR)-5-ethenyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is C=C[C@@H]1CC[C@H](O)[C@H]2COC(=O)N12.
What is the InChIKey of (5S,8S,8aR)-5-ethenyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is WURXCIBOKCVESH-PRJMDXOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-6-3-4-8(11)7-5-13-9(12)10(6)7/h2,6-8,11H,1,3-5H2/t6-,7-,8+/m1/s1.
What are the key properties of (5S,8S,8aR)-5-ethenyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(5S,8S,8aR)-5-ethenyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 183.21 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,8aR)-5-ethenyl-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 10845174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).