(3R,5R,8R,8aR)-3-ethenyl-8-methyl-5-(2-methylprop-2-enyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one

C15H23NO — CID 56600814

IUPAC(3R,5R,8R,8aR)-3-ethenyl-8-methyl-5-(2-methylprop-2-enyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
SMILESC=C[C@H]1CC[C@@H]2[C@@H](C)C(=O)C[C@@H](CC(=C)C)N21
InChIInChI=1S/C15H23NO/c1-5-12-6-7-14-11(4)15(17)9-13(16(12)14)8-10(2)3/h5,11-14H,1-2,6-9H2,3-4H3/t11-,12+,13-,14-/m1/s1
InChIKeyZFBYYYXDKKMREU-XJFOESAGSA-N
MW233.35 g/mol
LogP2.95
Rot. Bonds3

About (3R,5R,8R,8aR)-3-ethenyl-8-methyl-5-(2-methylprop-2-enyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one

(3R,5R,8R,8aR)-3-ethenyl-8-methyl-5-(2-methylprop-2-enyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one (PubChem CID 56600814) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is (3R,5R,8R,8aR)-3-ethenyl-8-methyl-5-(2-methylprop-2-enyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one.

Molecular Properties

Compound Name(3R,5R,8R,8aR)-3-ethenyl-8-methyl-5-(2-methylprop-2-enyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
PubChem CID56600814
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name(3R,5R,8R,8aR)-3-ethenyl-8-methyl-5-(2-methylprop-2-enyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
SMILESC=C[C@H]1CC[C@@H]2[C@@H](C)C(=O)C[C@@H](CC(=C)C)N21
InChIInChI=1S/C15H23NO/c1-5-12-6-7-14-11(4)15(17)9-13(16(12)14)8-10(2)3/h5,11-14H,1-2,6-9H2,3-4H3/t11-,12+,13-,14-/m1/s1
InChIKeyZFBYYYXDKKMREU-XJFOESAGSA-N
XLogP2.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,5R,8R,8aR)-3-ethenyl-8-methyl-5-(2-methylprop-2-enyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one with MolForge

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Related Compounds

(1S,2S)-2,8-bis(prop-2-enyl)-8-azabicyclo[3.2.1]octan-3-one
CID 134947963
(1S,2S)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
CID 134966008
(5S,8aS)-2-methylidene-5-propyl-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 11333013
(5R,8aR)-5-cyclohexyl-1-ethenylidene-2,3,5,6,8,8a-hexahydroindolizin-7-one
CID 11514288
(5S,8aR)-1-ethenylidene-5-hexyl-2,3,5,6,8,8a-hexahydroindolizin-7-one
CID 12191945
(5R,8aS)-2-methylidene-5-propan-2-yl-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 101260106
(5R,8aS)-5-tert-butyl-2-methylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 101260107
(5S,8aS)-2-methylidene-5-nonyl-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 101260108
1-[(1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone
CID 134979913
(R,Z)-5-Methyl-6-((8R,8aS)-8-methylhexahydroindolizin-6(5H)-ylidene)hexan-2-one
CID 91721006
(1S,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
CID 102234243
(8aS)-2-methylene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 57457959

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,8aR)-3-ethenyl-8-methyl-5-(2-methylprop-2-enyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one?
The IUPAC name of (3R,5R,8R,8aR)-3-ethenyl-8-methyl-5-(2-methylprop-2-enyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one (CID 56600814) is (3R,5R,8R,8aR)-3-ethenyl-8-methyl-5-(2-methylprop-2-enyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one.
What is the SMILES notation for (3R,5R,8R,8aR)-3-ethenyl-8-methyl-5-(2-methylprop-2-enyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one?
The canonical SMILES for (3R,5R,8R,8aR)-3-ethenyl-8-methyl-5-(2-methylprop-2-enyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one is C=C[C@H]1CC[C@@H]2[C@@H](C)C(=O)C[C@@H](CC(=C)C)N21.
What is the InChIKey of (3R,5R,8R,8aR)-3-ethenyl-8-methyl-5-(2-methylprop-2-enyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one?
The InChIKey is ZFBYYYXDKKMREU-XJFOESAGSA-N. The full InChI is InChI=1S/C15H23NO/c1-5-12-6-7-14-11(4)15(17)9-13(16(12)14)8-10(2)3/h5,11-14H,1-2,6-9H2,3-4H3/t11-,12+,13-,14-/m1/s1.
What are the key properties of (3R,5R,8R,8aR)-3-ethenyl-8-methyl-5-(2-methylprop-2-enyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one?
(3R,5R,8R,8aR)-3-ethenyl-8-methyl-5-(2-methylprop-2-enyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one has a molecular weight of 233.35 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,8aR)-3-ethenyl-8-methyl-5-(2-methylprop-2-enyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one is sourced from PubChem (CID 56600814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).