(5S,6S,7R,8R,8aS)-6-ethenyl-8-ethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C15H25NO2 — CID 11379738

IUPAC(5S,6S,7R,8R,8aS)-6-ethenyl-8-ethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESC=C[C@@H]1[C@H](O)[C@H](CC)[C@@H]2CCC(=O)N2[C@H]1CCC
InChIInChI=1S/C15H25NO2/c1-4-7-12-10(5-2)15(18)11(6-3)13-8-9-14(17)16(12)13/h5,10-13,15,18H,2,4,6-9H2,1,3H3/t10-,11+,12-,13-,15-/m0/s1
InChIKeyHKTMNQWFNGFCRY-KBRXKUPHSA-N
MW251.37 g/mol
LogP2.35
Rot. Bonds4

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

(5S,6S,7R,8R,8aS)-6-ethenyl-8-ethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 11379738) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is (5S,6S,7R,8R,8aS)-6-ethenyl-8-ethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(5S,6S,7R,8R,8aS)-6-ethenyl-8-ethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID11379738
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name(5S,6S,7R,8R,8aS)-6-ethenyl-8-ethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESC=C[C@@H]1[C@H](O)[C@H](CC)[C@@H]2CCC(=O)N2[C@H]1CCC
InChIInChI=1S/C15H25NO2/c1-4-7-12-10(5-2)15(18)11(6-3)13-8-9-14(17)16(12)13/h5,10-13,15,18H,2,4,6-9H2,1,3H3/t10-,11+,12-,13-,15-/m0/s1
InChIKeyHKTMNQWFNGFCRY-KBRXKUPHSA-N
XLogP2.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5S,6S,7R,8R,8aS)-6-ethenyl-8-ethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one with MolForge

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Related Compounds

(5R,6R,7S,8S,8aS)-8-ethyl-7-hydroxy-5-propyl-6-(1-trimethylsilylethenyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11255772
(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
(7S,8aS)-7-[(1S)-1-hydroxybut-3-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 130361047
(7S,8aS)-7-[(1S)-1-hydroxybut-3-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;sulfane
CID 157632390
(8S,8aS)-7-hydroxy-8-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10511337
(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
(5R,6R,7R,8R,8aS)-6,8-diethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11322753
(5S,6S,7R,8S,8aS)-8-ethyl-7-hydroxy-5-propyl-6-(1-trimethylsilylethenyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11347886
(5S,6S,7R,8R,8aS)-8-ethyl-7-hydroxy-5-propyl-6-(1-trimethylsilylethenyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11370723
(5R,6R,7S,8R,8aS)-8-ethyl-7-hydroxy-5-propyl-6-(1-trimethylsilylethenyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11472772
(5S,6S,7S,8R,8aS)-6,8-diethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11817640
5-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 13487664

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R,8R,8aS)-6-ethenyl-8-ethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (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) is (5S,6S,7R,8R,8aS)-6-ethenyl-8-ethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (5S,6S,7R,8R,8aS)-6-ethenyl-8-ethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (5S,6S,7R,8R,8aS)-6-ethenyl-8-ethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is C=C[C@@H]1[C@H](O)[C@H](CC)[C@@H]2CCC(=O)N2[C@H]1CCC.
What is the InChIKey of (5S,6S,7R,8R,8aS)-6-ethenyl-8-ethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is HKTMNQWFNGFCRY-KBRXKUPHSA-N. The full InChI is InChI=1S/C15H25NO2/c1-4-7-12-10(5-2)15(18)11(6-3)13-8-9-14(17)16(12)13/h5,10-13,15,18H,2,4,6-9H2,1,3H3/t10-,11+,12-,13-,15-/m0/s1.
What are the key properties of (5S,6S,7R,8R,8aS)-6-ethenyl-8-ethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(5S,6S,7R,8R,8aS)-6-ethenyl-8-ethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 251.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R,8R,8aS)-6-ethenyl-8-ethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 11379738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).