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

C21H32BrNO3Si — CID 10647367

IUPAC(2R,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxy-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](OCc3ccccc3)C(=O)N2C1
InChIInChI=1S/C21H32BrNO3Si/c1-21(2,3)27(4,5)26-16-11-17(22)18-12-19(20(24)23(18)13-16)25-14-15-9-7-6-8-10-15/h6-10,16-19H,11-14H2,1-5H3/t16-,17-,18+,19-/m1/s1
InChIKeyNIPCWXKGRDJUJQ-AKHDSKFASA-N
MW454.48 g/mol
LogP4.73
Rot. Bonds5

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

(2R,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 10647367) has the molecular formula C21H32BrNO3Si and a molecular weight of 454.48 g/mol. Its IUPAC name is (2R,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(2R,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID10647367
Molecular FormulaC21H32BrNO3Si
Molecular Weight454.48 g/mol
Exact Mass453.13
IUPAC Name(2R,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxy-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](OCc3ccccc3)C(=O)N2C1
InChIInChI=1S/C21H32BrNO3Si/c1-21(2,3)27(4,5)26-16-11-17(22)18-12-19(20(24)23(18)13-16)25-14-15-9-7-6-8-10-15/h6-10,16-19H,11-14H2,1-5H3/t16-,17-,18+,19-/m1/s1
InChIKeyNIPCWXKGRDJUJQ-AKHDSKFASA-N
XLogP4.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(1s,8r,8Ar)-8-benzyloxy-1-(t-butyldimethylsilyloxy)-5-indolizidinone
CID 129822869
1-Bromo-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one
CID 132918948
(3S,5S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-(2-oxopropyl)-3-phenylmethoxypyrrolidin-2-one
CID 162415175
[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-(3-phenyloxiran-2-yl)methanone
CID 162416171
1-Amino-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-phenylmethoxypyrrolidin-2-one
CID 173784224
5-[3-[Tert-butyl(dimethyl)silyl]oxypropyl]-3-phenylmethoxypyrrolidin-2-one
CID 173784250
(2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10506395
(2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10601498
(2R,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxy-8-phenylselanyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10626055
(2R,6R,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10720985
(2R,6R,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10791542
(2S,3S,8aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-ethyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11014618

Frequently Asked Questions

What is the IUPAC name of (2R,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (2R,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 10647367) is (2R,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (2R,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (2R,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxy-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](OCc3ccccc3)C(=O)N2C1.
What is the InChIKey of (2R,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is NIPCWXKGRDJUJQ-AKHDSKFASA-N. The full InChI is InChI=1S/C21H32BrNO3Si/c1-21(2,3)27(4,5)26-16-11-17(22)18-12-19(20(24)23(18)13-16)25-14-15-9-7-6-8-10-15/h6-10,16-19H,11-14H2,1-5H3/t16-,17-,18+,19-/m1/s1.
What are the key properties of (2R,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(2R,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 454.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 10647367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).