(1R,3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C28H39NO3Si — CID 101199428

IUPAC(1R,3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N2C(=O)CC[C@H](OC)[C@H]12
InChIInChI=1S/C28H39NO3Si/c1-6-21-19-22(29-26(30)18-17-25(31-5)27(21)29)20-32-33(28(2,3)4,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,21-22,25,27H,6,17-20H2,1-5H3/t21-,22+,25+,27+/m1/s1
InChIKeyLTIHVHWXLZQVMT-SSBQGHHVSA-N
MW465.71 g/mol
LogP4.37
Rot. Bonds7

About (1R,3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

(1R,3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 101199428) has the molecular formula C28H39NO3Si and a molecular weight of 465.71 g/mol. Its IUPAC name is (1R,3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(1R,3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID101199428
Molecular FormulaC28H39NO3Si
Molecular Weight465.71 g/mol
Exact Mass465.27
IUPAC Name(1R,3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N2C(=O)CC[C@H](OC)[C@H]12
InChIInChI=1S/C28H39NO3Si/c1-6-21-19-22(29-26(30)18-17-25(31-5)27(21)29)20-32-33(28(2,3)4,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,21-22,25,27H,6,17-20H2,1-5H3/t21-,22+,25+,27+/m1/s1
InChIKeyLTIHVHWXLZQVMT-SSBQGHHVSA-N
XLogP4.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.71
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one with MolForge

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Related Compounds

(3S,6S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11059395
(6aS,10aR,10bR)-6a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,2,3,4,10a,10b-hexahydropyrido[1,2-b]isoindol-6-one;carbon monoxide;iron
CID 134982546
(3S,6R,7R,8R,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10503962
(2R,6S,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10577331
(2R,6S,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10601471
(3S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10650066
(1R,3R,5R,8S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-prop-2-enyl-6-azatricyclo[4.3.0.01,3]nonan-7-one
CID 10939215
(1R,3R,5R,8S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-propyl-6-azatricyclo[4.3.0.01,3]nonan-7-one
CID 10983185
(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11037515
(1aS,5S,7aS,7bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,7a,7b-hexahydro-1aH-oxireno[2,3-g]indolizin-3-one
CID 11048098
(1R,8aS)-1-[methyl(diphenyl)silyl]oxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11068140
(3S,6S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one
CID 11103101

Frequently Asked Questions

What is the IUPAC name of (1R,3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (1R,3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 101199428) is (1R,3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (1R,3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (1R,3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CC[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N2C(=O)CC[C@H](OC)[C@H]12.
What is the InChIKey of (1R,3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is LTIHVHWXLZQVMT-SSBQGHHVSA-N. The full InChI is InChI=1S/C28H39NO3Si/c1-6-21-19-22(29-26(30)18-17-25(31-5)27(21)29)20-32-33(28(2,3)4,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,21-22,25,27H,6,17-20H2,1-5H3/t21-,22+,25+,27+/m1/s1.
What are the key properties of (1R,3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(1R,3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 465.71 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 101199428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).