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

C20H30BrNO2Si — CID 10574338

IUPAC(2S,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](Br)[C@@H]2C[C@@H](c3ccccc3)C(=O)N2C1
InChIInChI=1S/C20H30BrNO2Si/c1-20(2,3)25(4,5)24-15-11-17(21)18-12-16(19(23)22(18)13-15)14-9-7-6-8-10-14/h6-10,15-18H,11-13H2,1-5H3/t15-,16+,17-,18+/m1/s1
InChIKeyZOTDENCWFBISOF-XDNAFOTISA-N
MW424.46 g/mol
LogP4.93
Rot. Bonds3

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

(2S,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 10574338) has the molecular formula C20H30BrNO2Si and a molecular weight of 424.46 g/mol. Its IUPAC name is (2S,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(2S,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID10574338
Molecular FormulaC20H30BrNO2Si
Molecular Weight424.46 g/mol
Exact Mass423.12
IUPAC Name(2S,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](Br)[C@@H]2C[C@@H](c3ccccc3)C(=O)N2C1
InChIInChI=1S/C20H30BrNO2Si/c1-20(2,3)25(4,5)24-15-11-17(21)18-12-16(19(23)22(18)13-15)14-9-7-6-8-10-14/h6-10,15-18H,11-13H2,1-5H3/t15-,16+,17-,18+/m1/s1
InChIKeyZOTDENCWFBISOF-XDNAFOTISA-N
XLogP4.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.93
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'}

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Related Compounds

(2R,6S,8R,8aS)-8-bromo-2-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10574339
(2R,6S,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10577331
(2R,6S,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10601471
(2R,6S,8S,8aR)-8-bromo-2-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10645992
(2R,6S,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10814261
(2S,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10838134
(2R,6S,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11382873
(2R,6S,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11798610
(2S,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-8-phenylselanyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11799555
(2R,6S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 102250861
(2R,6S,8S)-2-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 102250873

Frequently Asked Questions

What is the IUPAC name of (2S,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (2S,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 10574338) is (2S,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (2S,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (2S,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](Br)[C@@H]2C[C@@H](c3ccccc3)C(=O)N2C1.
What is the InChIKey of (2S,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is ZOTDENCWFBISOF-XDNAFOTISA-N. The full InChI is InChI=1S/C20H30BrNO2Si/c1-20(2,3)25(4,5)24-15-11-17(21)18-12-16(19(23)22(18)13-15)14-9-7-6-8-10-14/h6-10,15-18H,11-13H2,1-5H3/t15-,16+,17-,18+/m1/s1.
What are the key properties of (2S,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(2S,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 424.46 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 10574338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).