(5S,7S,8aR)-5-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C10H15NO2 — CID 130978574

IUPAC(5S,7S,8aR)-5-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESC=C[C@@H]1C[C@@H](O)C[C@H]2CCC(=O)N21
InChIInChI=1S/C10H15NO2/c1-2-7-5-9(12)6-8-3-4-10(13)11(7)8/h2,7-9,12H,1,3-6H2/t7-,8-,9-/m1/s1
InChIKeyRJJUVJYYFLNEGJ-IWSPIJDZSA-N
MW181.23 g/mol
LogP0.69
Rot. Bonds1

About (5S,7S,8aR)-5-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(5S,7S,8aR)-5-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 130978574) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (5S,7S,8aR)-5-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(5S,7S,8aR)-5-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID130978574
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(5S,7S,8aR)-5-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESC=C[C@@H]1C[C@@H](O)C[C@H]2CCC(=O)N21
InChIInChI=1S/C10H15NO2/c1-2-7-5-9(12)6-8-3-4-10(13)11(7)8/h2,7-9,12H,1,3-6H2/t7-,8-,9-/m1/s1
InChIKeyRJJUVJYYFLNEGJ-IWSPIJDZSA-N
XLogP0.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R,6R,7S,8R,8aS)-6-ethenyl-8-ethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11288188
(1R,8aS)-1-hydroxy-2-methylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one
CID 131177596
1-Hydroxy-6-methylidene-1,2,3,7,8,8a-hexahydroindolizin-5-one
CID 300238
(8aS)-1-hydroxy-6-methylidene-1,2,5,7,8,8a-hexahydroindolizin-3-one
CID 131864420
7-hydroxyhexahydroindolizin-3(2H)-one
CID 12395867
(7S,8aS)-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 124138517
(7S,8aS)-7-[(1S)-1-hydroxybut-3-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 130361047
(7S,8aR)-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 170938995
(8aS)-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 175086001
(5R,6R,7S,8S,8aS)-6-ethenyl-8-ethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11242181
(5S,6S,7R,8R,8aS)-6-ethenyl-8-ethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11379738
(7R,8aR)-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11819260

Frequently Asked Questions

What is the IUPAC name of (5S,7S,8aR)-5-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (5S,7S,8aR)-5-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 130978574) is (5S,7S,8aR)-5-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (5S,7S,8aR)-5-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (5S,7S,8aR)-5-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is C=C[C@@H]1C[C@@H](O)C[C@H]2CCC(=O)N21.
What is the InChIKey of (5S,7S,8aR)-5-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is RJJUVJYYFLNEGJ-IWSPIJDZSA-N. The full InChI is InChI=1S/C10H15NO2/c1-2-7-5-9(12)6-8-3-4-10(13)11(7)8/h2,7-9,12H,1,3-6H2/t7-,8-,9-/m1/s1.
What are the key properties of (5S,7S,8aR)-5-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(5S,7S,8aR)-5-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 181.23 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S,8aR)-5-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 130978574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).