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

C26H35NO2Si — CID 57338210

IUPAC(5S,8R,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESC[C@@H]1CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N2C(=O)CC[C@@H]12
InChIInChI=1S/C26H35NO2Si/c1-20-15-16-21(27-24(20)17-18-25(27)28)19-29-30(26(2,3)4,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,20-21,24H,15-19H2,1-4H3/t20-,21+,24+/m1/s1
InChIKeyMXLBTHJARKXPHT-DPLHUUCSSA-N
MW421.66 g/mol
LogP4.35
Rot. Bonds5

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

(5S,8R,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 57338210) has the molecular formula C26H35NO2Si and a molecular weight of 421.66 g/mol. Its IUPAC name is (5S,8R,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(5S,8R,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID57338210
Molecular FormulaC26H35NO2Si
Molecular Weight421.66 g/mol
Exact Mass421.24
IUPAC Name(5S,8R,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESC[C@@H]1CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N2C(=O)CC[C@@H]12
InChIInChI=1S/C26H35NO2Si/c1-20-15-16-21(27-24(20)17-18-25(27)28)19-29-30(26(2,3)4,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,20-21,24H,15-19H2,1-4H3/t20-,21+,24+/m1/s1
InChIKeyMXLBTHJARKXPHT-DPLHUUCSSA-N
XLogP4.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.66
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5S,8R,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-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
dimethyl (2R,3S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-5-propylpiperidine-1,2-dicarboxylate
CID 11591931
(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
1-[(2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-1-yl]ethanone
CID 67964999
4-[4-[Tert-butyl(diphenyl)silyl]oxybutyl]pyrrolidin-2-one
CID 162383982
(1S,8aR)-1-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione
CID 167627290
(1S,8aS)-1-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione
CID 167627291
2-[[Tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-oxopiperidine-1-carboxylic acid
CID 174166352
(3R)-3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutanenitrile
CID 10504184
(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
(3R)-3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutanenitrile
CID 10624359

Frequently Asked Questions

What is the IUPAC name of (5S,8R,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (5S,8R,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 57338210) is (5S,8R,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (5S,8R,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (5S,8R,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is C[C@@H]1CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N2C(=O)CC[C@@H]12.
What is the InChIKey of (5S,8R,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is MXLBTHJARKXPHT-DPLHUUCSSA-N. The full InChI is InChI=1S/C26H35NO2Si/c1-20-15-16-21(27-24(20)17-18-25(27)28)19-29-30(26(2,3)4,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,20-21,24H,15-19H2,1-4H3/t20-,21+,24+/m1/s1.
What are the key properties of (5S,8R,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(5S,8R,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 421.66 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 57338210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).