(7R,8S,8aS)-8-[(E)-but-1-enyl]-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C18H33NO2Si — CID 11023758

IUPAC(7R,8S,8aS)-8-[(E)-but-1-enyl]-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC/C=C/[C@@H]1[C@H](O[Si](CC)(CC)CC)CCN2C(=O)CC[C@@H]12
InChIInChI=1S/C18H33NO2Si/c1-5-9-10-15-16-11-12-18(20)19(16)14-13-17(15)21-22(6-2,7-3)8-4/h9-10,15-17H,5-8,11-14H2,1-4H3/b10-9+/t15-,16-,17+/m0/s1
InChIKeyRLHDUFOEOKLUFG-BDDCCDIDSA-N
MW323.55 g/mol
LogP4.35
Rot. Bonds7

About (7R,8S,8aS)-8-[(E)-but-1-enyl]-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(7R,8S,8aS)-8-[(E)-but-1-enyl]-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 11023758) has the molecular formula C18H33NO2Si and a molecular weight of 323.55 g/mol. Its IUPAC name is (7R,8S,8aS)-8-[(E)-but-1-enyl]-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(7R,8S,8aS)-8-[(E)-but-1-enyl]-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID11023758
Molecular FormulaC18H33NO2Si
Molecular Weight323.55 g/mol
Exact Mass323.23
IUPAC Name(7R,8S,8aS)-8-[(E)-but-1-enyl]-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC/C=C/[C@@H]1[C@H](O[Si](CC)(CC)CC)CCN2C(=O)CC[C@@H]12
InChIInChI=1S/C18H33NO2Si/c1-5-9-10-15-16-11-12-18(20)19(16)14-13-17(15)21-22(6-2,7-3)8-4/h9-10,15-17H,5-8,11-14H2,1-4H3/b10-9+/t15-,16-,17+/m0/s1
InChIKeyRLHDUFOEOKLUFG-BDDCCDIDSA-N
XLogP4.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.55
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
(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-[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
(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
(4R,10aR)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3,4,7,9,10-hexahydro-1H-cyclopenta[i]indolizin-6-one
CID 11427647
(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

Frequently Asked Questions

What is the IUPAC name of (7R,8S,8aS)-8-[(E)-but-1-enyl]-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (7R,8S,8aS)-8-[(E)-but-1-enyl]-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 11023758) is (7R,8S,8aS)-8-[(E)-but-1-enyl]-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (7R,8S,8aS)-8-[(E)-but-1-enyl]-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (7R,8S,8aS)-8-[(E)-but-1-enyl]-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CC/C=C/[C@@H]1[C@H](O[Si](CC)(CC)CC)CCN2C(=O)CC[C@@H]12.
What is the InChIKey of (7R,8S,8aS)-8-[(E)-but-1-enyl]-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is RLHDUFOEOKLUFG-BDDCCDIDSA-N. The full InChI is InChI=1S/C18H33NO2Si/c1-5-9-10-15-16-11-12-18(20)19(16)14-13-17(15)21-22(6-2,7-3)8-4/h9-10,15-17H,5-8,11-14H2,1-4H3/b10-9+/t15-,16-,17+/m0/s1.
What are the key properties of (7R,8S,8aS)-8-[(E)-but-1-enyl]-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(7R,8S,8aS)-8-[(E)-but-1-enyl]-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 323.55 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,8aS)-8-[(E)-but-1-enyl]-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 11023758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).