(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

C18H33NO2Si — CID 11255772

IUPAC(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
SMILESC=C([C@H]1[C@@H](O)[C@@H](CC)[C@@H]2CCC(=O)N2[C@@H]1CCC)[Si](C)(C)C
InChIInChI=1S/C18H33NO2Si/c1-7-9-15-17(12(3)22(4,5)6)18(21)13(8-2)14-10-11-16(20)19(14)15/h13-15,17-18,21H,3,7-11H2,1-2,4-6H3/t13-,14-,15+,17+,18-/m0/s1
InChIKeyQDUCCJKYLYPQIV-DTJSUFBGSA-N
MW323.55 g/mol
LogP3.60
Rot. Bonds5

About (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

(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 (PubChem CID 11255772) has the molecular formula C18H33NO2Si and a molecular weight of 323.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11255772
Molecular FormulaC18H33NO2Si
Molecular Weight323.55 g/mol
Exact Mass323.23
IUPAC Name(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
SMILESC=C([C@H]1[C@@H](O)[C@@H](CC)[C@@H]2CCC(=O)N2[C@@H]1CCC)[Si](C)(C)C
InChIInChI=1S/C18H33NO2Si/c1-7-9-15-17(12(3)22(4,5)6)18(21)13(8-2)14-10-11-16(20)19(14)15/h13-15,17-18,21H,3,7-11H2,1-2,4-6H3/t13-,14-,15+,17+,18-/m0/s1
InChIKeyQDUCCJKYLYPQIV-DTJSUFBGSA-N
XLogP3.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.55
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
(7R,8S,8aS)-8-[(E)-prop-1-enyl]-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 15816221
(7S,8S,8aS)-8-[(E)-prop-1-enyl]-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 15816222
(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-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 141638140
(7S,8aS)-7-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;sulfane
CID 157657809
(7S,8S,8aS)-8-[(E)-but-1-enyl]-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10990941
(7R,8S,8aS)-8-[(E)-but-1-enyl]-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11023758
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C([C@H]1[C@@H](O)[C@@H](CC)[C@@H]2CCC(=O)N2[C@@H]1CCC)[Si](C)(C)C.
What is the InChIKey of (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?
The InChIKey is QDUCCJKYLYPQIV-DTJSUFBGSA-N. The full InChI is InChI=1S/C18H33NO2Si/c1-7-9-15-17(12(3)22(4,5)6)18(21)13(8-2)14-10-11-16(20)19(14)15/h13-15,17-18,21H,3,7-11H2,1-2,4-6H3/t13-,14-,15+,17+,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 323.55 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11255772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).