(1S,8aR)-1-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione

C24H29NO3Si — CID 167627290

IUPAC(1S,8aR)-1-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione
SMILESCC(C)(C)[Si](O[C@H]1CCN2C(=O)CCC(=O)[C@@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29NO3Si/c1-24(2,3)29(18-10-6-4-7-11-18,19-12-8-5-9-13-19)28-21-16-17-25-22(27)15-14-20(26)23(21)25/h4-13,21,23H,14-17H2,1-3H3/t21-,23-/m0/s1
InChIKeyNHFJFILCDUEZIH-GMAHTHKFSA-N
MW407.59 g/mol
LogP2.90
Rot. Bonds4

About (1S,8aR)-1-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione

(1S,8aR)-1-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione (PubChem CID 167627290) has the molecular formula C24H29NO3Si and a molecular weight of 407.59 g/mol. Its IUPAC name is (1S,8aR)-1-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione.

Molecular Properties

Compound Name(1S,8aR)-1-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione
PubChem CID167627290
Molecular FormulaC24H29NO3Si
Molecular Weight407.59 g/mol
Exact Mass407.19
IUPAC Name(1S,8aR)-1-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione
SMILESCC(C)(C)[Si](O[C@H]1CCN2C(=O)CCC(=O)[C@@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29NO3Si/c1-24(2,3)29(18-10-6-4-7-11-18,19-12-8-5-9-13-19)28-21-16-17-25-22(27)15-14-20(26)23(21)25/h4-13,21,23H,14-17H2,1-3H3/t21-,23-/m0/s1
InChIKeyNHFJFILCDUEZIH-GMAHTHKFSA-N
XLogP2.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.59
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,8aS)-1-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione
CID 167627291
(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
(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,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11452996
(5S,8R,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-ethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11719050
(5S,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 12017926
(5S,8R,8aS)-8-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 16062868
(5S,8R,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 57338210
(3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 71546108
(3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione
CID 71546109

Frequently Asked Questions

What is the IUPAC name of (1S,8aR)-1-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione?
The IUPAC name of (1S,8aR)-1-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione (CID 167627290) is (1S,8aR)-1-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione.
What is the SMILES notation for (1S,8aR)-1-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione?
The canonical SMILES for (1S,8aR)-1-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione is CC(C)(C)[Si](O[C@H]1CCN2C(=O)CCC(=O)[C@@H]12)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,8aR)-1-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione?
The InChIKey is NHFJFILCDUEZIH-GMAHTHKFSA-N. The full InChI is InChI=1S/C24H29NO3Si/c1-24(2,3)29(18-10-6-4-7-11-18,19-12-8-5-9-13-19)28-21-16-17-25-22(27)15-14-20(26)23(21)25/h4-13,21,23H,14-17H2,1-3H3/t21-,23-/m0/s1.
What are the key properties of (1S,8aR)-1-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione?
(1S,8aR)-1-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione has a molecular weight of 407.59 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aR)-1-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione is sourced from PubChem (CID 167627290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).