(3R,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-(iodomethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one

C16H30INO2Si — CID 15550286

IUPAC(3R,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-(iodomethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC(=O)N2[C@@H](CI)CC[C@@]12C
InChIInChI=1S/C16H30INO2Si/c1-15(2,3)21(5,6)20-13-7-8-14(19)18-12(11-17)9-10-16(13,18)4/h12-13H,7-11H2,1-6H3/t12-,13+,16+/m1/s1
InChIKeyJHFHTJMCZHIPBR-WWGRRREGSA-N
MW423.41 g/mol
LogP4.36
Rot. Bonds3

About (3R,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-(iodomethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one

(3R,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-(iodomethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one (PubChem CID 15550286) has the molecular formula C16H30INO2Si and a molecular weight of 423.41 g/mol. Its IUPAC name is (3R,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-(iodomethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one.

Molecular Properties

Compound Name(3R,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-(iodomethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one
PubChem CID15550286
Molecular FormulaC16H30INO2Si
Molecular Weight423.41 g/mol
Exact Mass423.11
IUPAC Name(3R,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-(iodomethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC(=O)N2[C@@H](CI)CC[C@@]12C
InChIInChI=1S/C16H30INO2Si/c1-15(2,3)21(5,6)20-13-7-8-14(19)18-12(11-17)9-10-16(13,18)4/h12-13H,7-11H2,1-6H3/t12-,13+,16+/m1/s1
InChIKeyJHFHTJMCZHIPBR-WWGRRREGSA-N
XLogP4.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-(iodomethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one
CID 11037268
(8S,8aS)-8-methyl-8-trimethylsilyloxy-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 10922710
(8R,8aS)-8-methyl-8-trimethylsilyloxy-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 11128456
(8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11747627
(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10711195

Frequently Asked Questions

What is the IUPAC name of (3R,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-(iodomethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one?
The IUPAC name of (3R,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-(iodomethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one (CID 15550286) is (3R,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-(iodomethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one.
What is the SMILES notation for (3R,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-(iodomethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one?
The canonical SMILES for (3R,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-(iodomethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one is CC(C)(C)[Si](C)(C)O[C@H]1CCC(=O)N2[C@@H](CI)CC[C@@]12C.
What is the InChIKey of (3R,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-(iodomethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one?
The InChIKey is JHFHTJMCZHIPBR-WWGRRREGSA-N. The full InChI is InChI=1S/C16H30INO2Si/c1-15(2,3)21(5,6)20-13-7-8-14(19)18-12(11-17)9-10-16(13,18)4/h12-13H,7-11H2,1-6H3/t12-,13+,16+/m1/s1.
What are the key properties of (3R,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-(iodomethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one?
(3R,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-(iodomethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one has a molecular weight of 423.41 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-(iodomethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one is sourced from PubChem (CID 15550286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).