(1R,2S,8aS)-8a-butyl-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,5,8-tetrahydroindolizin-3-one

C24H47NO3Si2 — CID 11293962

IUPAC(1R,2S,8aS)-8a-butyl-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,5,8-tetrahydroindolizin-3-one
SMILESCCCC[C@@]12CC=CCN1C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H47NO3Si2/c1-12-13-16-24-17-14-15-18-25(24)21(26)19(27-29(8,9)22(2,3)4)20(24)28-30(10,11)23(5,6)7/h14-15,19-20H,12-13,16-18H2,1-11H3/t19-,20-,24-/m0/s1
InChIKeyYFFYYTYAVKIQMU-SKPFHBQLSA-N
MW453.82 g/mol
LogP6.50
Rot. Bonds7

About (1R,2S,8aS)-8a-butyl-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,5,8-tetrahydroindolizin-3-one

(1R,2S,8aS)-8a-butyl-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,5,8-tetrahydroindolizin-3-one (PubChem CID 11293962) has the molecular formula C24H47NO3Si2 and a molecular weight of 453.82 g/mol. Its IUPAC name is (1R,2S,8aS)-8a-butyl-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,5,8-tetrahydroindolizin-3-one.

Molecular Properties

Compound Name(1R,2S,8aS)-8a-butyl-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,5,8-tetrahydroindolizin-3-one
PubChem CID11293962
Molecular FormulaC24H47NO3Si2
Molecular Weight453.82 g/mol
Exact Mass453.31
IUPAC Name(1R,2S,8aS)-8a-butyl-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,5,8-tetrahydroindolizin-3-one
SMILESCCCC[C@@]12CC=CCN1C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H47NO3Si2/c1-12-13-16-24-17-14-15-18-25(24)21(26)19(27-29(8,9)22(2,3)4)20(24)28-30(10,11)23(5,6)7/h14-15,19-20H,12-13,16-18H2,1-11H3/t19-,20-,24-/m0/s1
InChIKeyYFFYYTYAVKIQMU-SKPFHBQLSA-N
XLogP6.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.82
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8aS)-8a-butyl-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,5,8-tetrahydroindolizin-3-one?
The IUPAC name of (1R,2S,8aS)-8a-butyl-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,5,8-tetrahydroindolizin-3-one (CID 11293962) is (1R,2S,8aS)-8a-butyl-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,5,8-tetrahydroindolizin-3-one.
What is the SMILES notation for (1R,2S,8aS)-8a-butyl-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,5,8-tetrahydroindolizin-3-one?
The canonical SMILES for (1R,2S,8aS)-8a-butyl-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,5,8-tetrahydroindolizin-3-one is CCCC[C@@]12CC=CCN1C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,2S,8aS)-8a-butyl-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,5,8-tetrahydroindolizin-3-one?
The InChIKey is YFFYYTYAVKIQMU-SKPFHBQLSA-N. The full InChI is InChI=1S/C24H47NO3Si2/c1-12-13-16-24-17-14-15-18-25(24)21(26)19(27-29(8,9)22(2,3)4)20(24)28-30(10,11)23(5,6)7/h14-15,19-20H,12-13,16-18H2,1-11H3/t19-,20-,24-/m0/s1.
What are the key properties of (1R,2S,8aS)-8a-butyl-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,5,8-tetrahydroindolizin-3-one?
(1R,2S,8aS)-8a-butyl-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,5,8-tetrahydroindolizin-3-one has a molecular weight of 453.82 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8aS)-8a-butyl-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,5,8-tetrahydroindolizin-3-one is sourced from PubChem (CID 11293962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).