(7R,8R,8aS)-8-(3-ethyloxiran-2-yl)-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C18H33NO3Si — CID 11035189

IUPAC(7R,8R,8aS)-8-(3-ethyloxiran-2-yl)-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCCC1OC1[C@@H]1[C@H](O[Si](CC)(CC)CC)CCN2C(=O)CC[C@@H]12
InChIInChI=1S/C18H33NO3Si/c1-5-14-18(21-14)17-13-9-10-16(20)19(13)12-11-15(17)22-23(6-2,7-3)8-4/h13-15,17-18H,5-12H2,1-4H3/t13-,14?,15+,17-,18?/m0/s1
InChIKeyVWYHNJPKCOMSRI-NAQURFAESA-N
MW339.55 g/mol
LogP3.57
Rot. Bonds7

About (7R,8R,8aS)-8-(3-ethyloxiran-2-yl)-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(7R,8R,8aS)-8-(3-ethyloxiran-2-yl)-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 11035189) has the molecular formula C18H33NO3Si and a molecular weight of 339.55 g/mol. Its IUPAC name is (7R,8R,8aS)-8-(3-ethyloxiran-2-yl)-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(7R,8R,8aS)-8-(3-ethyloxiran-2-yl)-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID11035189
Molecular FormulaC18H33NO3Si
Molecular Weight339.55 g/mol
Exact Mass339.22
IUPAC Name(7R,8R,8aS)-8-(3-ethyloxiran-2-yl)-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCCC1OC1[C@@H]1[C@H](O[Si](CC)(CC)CC)CCN2C(=O)CC[C@@H]12
InChIInChI=1S/C18H33NO3Si/c1-5-14-18(21-14)17-13-9-10-16(20)19(13)12-11-15(17)22-23(6-2,7-3)8-4/h13-15,17-18H,5-12H2,1-4H3/t13-,14?,15+,17-,18?/m0/s1
InChIKeyVWYHNJPKCOMSRI-NAQURFAESA-N
XLogP3.57
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.55
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (7R,8R,8aS)-8-(3-ethyloxiran-2-yl)-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one with MolForge

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Related Compounds

(8S,8aR)-8a-hydroxy-8-[tri(propan-2-yl)silyloxymethyl]-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 10569267
(8R,8aS)-8-[tri(propan-2-yl)silyloxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 15427514
(8S,8aS)-8-[tri(propan-2-yl)silyloxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10806008

Frequently Asked Questions

What is the IUPAC name of (7R,8R,8aS)-8-(3-ethyloxiran-2-yl)-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (7R,8R,8aS)-8-(3-ethyloxiran-2-yl)-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 11035189) is (7R,8R,8aS)-8-(3-ethyloxiran-2-yl)-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (7R,8R,8aS)-8-(3-ethyloxiran-2-yl)-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (7R,8R,8aS)-8-(3-ethyloxiran-2-yl)-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CCC1OC1[C@@H]1[C@H](O[Si](CC)(CC)CC)CCN2C(=O)CC[C@@H]12.
What is the InChIKey of (7R,8R,8aS)-8-(3-ethyloxiran-2-yl)-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is VWYHNJPKCOMSRI-NAQURFAESA-N. The full InChI is InChI=1S/C18H33NO3Si/c1-5-14-18(21-14)17-13-9-10-16(20)19(13)12-11-15(17)22-23(6-2,7-3)8-4/h13-15,17-18H,5-12H2,1-4H3/t13-,14?,15+,17-,18?/m0/s1.
What are the key properties of (7R,8R,8aS)-8-(3-ethyloxiran-2-yl)-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(7R,8R,8aS)-8-(3-ethyloxiran-2-yl)-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 339.55 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,8aS)-8-(3-ethyloxiran-2-yl)-7-triethylsilyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 11035189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).