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

C20H41NO3Si2 — CID 11795241

IUPAC(1S,2R,8aS)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N2CCCC[C@@H]12
InChIInChI=1S/C20H41NO3Si2/c1-19(2,3)25(7,8)23-16-15-13-11-12-14-21(15)18(22)17(16)24-26(9,10)20(4,5)6/h15-17H,11-14H2,1-10H3/t15-,16-,17+/m0/s1
InChIKeyMCLBNZDIZWAESX-YESZJQIVSA-N
MW399.72 g/mol
LogP5.16
Rot. Bonds4

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

(1S,2R,8aS)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 11795241) has the molecular formula C20H41NO3Si2 and a molecular weight of 399.72 g/mol. Its IUPAC name is (1S,2R,8aS)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(1S,2R,8aS)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID11795241
Molecular FormulaC20H41NO3Si2
Molecular Weight399.72 g/mol
Exact Mass399.26
IUPAC Name(1S,2R,8aS)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N2CCCC[C@@H]12
InChIInChI=1S/C20H41NO3Si2/c1-19(2,3)25(7,8)23-16-15-13-11-12-14-21(15)18(22)17(16)24-26(9,10)20(4,5)6/h15-17H,11-14H2,1-10H3/t15-,16-,17+/m0/s1
InChIKeyMCLBNZDIZWAESX-YESZJQIVSA-N
XLogP5.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.72
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,8aS)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one with MolForge

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Related Compounds

(7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 170938843
(1R,2R,8aR)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-hydroxy-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 102367800

Frequently Asked Questions

What is the IUPAC name of (1S,2R,8aS)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (1S,2R,8aS)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 11795241) is (1S,2R,8aS)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (1S,2R,8aS)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (1S,2R,8aS)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N2CCCC[C@@H]12.
What is the InChIKey of (1S,2R,8aS)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is MCLBNZDIZWAESX-YESZJQIVSA-N. The full InChI is InChI=1S/C20H41NO3Si2/c1-19(2,3)25(7,8)23-16-15-13-11-12-14-21(15)18(22)17(16)24-26(9,10)20(4,5)6/h15-17H,11-14H2,1-10H3/t15-,16-,17+/m0/s1.
What are the key properties of (1S,2R,8aS)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(1S,2R,8aS)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 399.72 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8aS)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 11795241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).