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

C14H25ClINO2Si — CID 101022365

IUPAC(2R,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-chloro-8-iodo-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](I)[C@@H]2C[C@@H](Cl)C(=O)N2C1
InChIInChI=1S/C14H25ClINO2Si/c1-14(2,3)20(4,5)19-9-6-11(16)12-7-10(15)13(18)17(12)8-9/h9-12H,6-8H2,1-5H3/t9-,10-,11-,12+/m1/s1
InChIKeyNGWWIKCDPOIXTD-KKOKHZNYSA-N
MW429.80 g/mol
LogP3.79
Rot. Bonds2

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

(2R,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-chloro-8-iodo-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 101022365) has the molecular formula C14H25ClINO2Si and a molecular weight of 429.80 g/mol. Its IUPAC name is (2R,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-chloro-8-iodo-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(2R,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-chloro-8-iodo-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID101022365
Molecular FormulaC14H25ClINO2Si
Molecular Weight429.80 g/mol
Exact Mass429.04
IUPAC Name(2R,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-chloro-8-iodo-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](I)[C@@H]2C[C@@H](Cl)C(=O)N2C1
InChIInChI=1S/C14H25ClINO2Si/c1-14(2,3)20(4,5)19-9-6-11(16)12-7-10(15)13(18)17(12)8-9/h9-12H,6-8H2,1-5H3/t9-,10-,11-,12+/m1/s1
InChIKeyNGWWIKCDPOIXTD-KKOKHZNYSA-N
XLogP3.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.80
LogP ≤ 53.79
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'}

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

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Related Compounds

Sdfpfecxnntcre-rxgfpqbgsa-
CID 50936836
Sdfpfecxnntcre-pjsnjikxsa-
CID 50936837
Sdfpfecxnntcre-xytagdgmsa-
CID 50936876
(2R,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10643659
(2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-iodo-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10812521
(2R,6R,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-iodo-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10836358
(6R,8R,8aS)-6-chloro-8-trimethylsilyloxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10901407
(6S,8R,8aS)-6-chloro-8-trimethylsilyloxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11108122
(6R,8R)-6-[tert-butyl(dimethyl)silyl]oxy-2-chloro-8-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 102250859

Frequently Asked Questions

What is the IUPAC name of (2R,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-chloro-8-iodo-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (2R,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-chloro-8-iodo-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 101022365) is (2R,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-chloro-8-iodo-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (2R,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-chloro-8-iodo-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (2R,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-chloro-8-iodo-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](I)[C@@H]2C[C@@H](Cl)C(=O)N2C1.
What is the InChIKey of (2R,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-chloro-8-iodo-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is NGWWIKCDPOIXTD-KKOKHZNYSA-N. The full InChI is InChI=1S/C14H25ClINO2Si/c1-14(2,3)20(4,5)19-9-6-11(16)12-7-10(15)13(18)17(12)8-9/h9-12H,6-8H2,1-5H3/t9-,10-,11-,12+/m1/s1.
What are the key properties of (2R,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-chloro-8-iodo-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(2R,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-chloro-8-iodo-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 429.80 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-chloro-8-iodo-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 101022365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).