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

C20H30ClNO2SeSi — CID 101022368

IUPAC(2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2[C@@H]([Se]c3ccccc3)C[C@@H](Cl)C(=O)N2C1
InChIInChI=1S/C20H30ClNO2SeSi/c1-20(2,3)26(4,5)24-14-11-17-18(25-15-9-7-6-8-10-15)12-16(21)19(23)22(17)13-14/h6-10,14,16-18H,11-13H2,1-5H3/t14-,16-,17-,18+/m1/s1
InChIKeyKGYMNWVRNJIVIS-DDBAPUKQSA-N
MW458.96 g/mol
LogP3.81
Rot. Bonds4

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

(2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 101022368) has the molecular formula C20H30ClNO2SeSi and a molecular weight of 458.96 g/mol. Its IUPAC name is (2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID101022368
Molecular FormulaC20H30ClNO2SeSi
Molecular Weight458.96 g/mol
Exact Mass459.09
IUPAC Name(2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2[C@@H]([Se]c3ccccc3)C[C@@H](Cl)C(=O)N2C1
InChIInChI=1S/C20H30ClNO2SeSi/c1-20(2,3)26(4,5)24-14-11-17-18(25-15-9-7-6-8-10-15)12-16(21)19(23)22(17)13-14/h6-10,14,16-18H,11-13H2,1-5H3/t14-,16-,17-,18+/m1/s1
InChIKeyKGYMNWVRNJIVIS-DDBAPUKQSA-N
XLogP3.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.96
LogP ≤ 53.81
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,6R,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11015967
(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,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
tert-butyl (4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxo-3-phenylselanylpyrrolidine-1-carboxylate
CID 11802251
(1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5-azabicyclo[7.1.0]decan-4-one
CID 11315782
(2R,6R,7R,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-iodo-7-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 50936836
(6R,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-phenyl-5,6,7,8-tetrahydropyrrolizin-3-one
CID 69123371
(1-benzyl-5-methylpyrrolidin-3-yl)oxy-tert-butyl-dimethylsilane
CID 152571898
[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
CID 139674628
(3S,9S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,5,8-trione
CID 10337229
(2R,4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 175140102
1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 67033582

Frequently Asked Questions

What is the IUPAC name of (2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 101022368) is (2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2[C@@H]([Se]c3ccccc3)C[C@@H](Cl)C(=O)N2C1.
What is the InChIKey of (2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is KGYMNWVRNJIVIS-DDBAPUKQSA-N. The full InChI is InChI=1S/C20H30ClNO2SeSi/c1-20(2,3)26(4,5)24-14-11-17-18(25-15-9-7-6-8-10-15)12-16(21)19(23)22(17)13-14/h6-10,14,16-18H,11-13H2,1-5H3/t14-,16-,17-,18+/m1/s1.
What are the key properties of (2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 458.96 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 101022368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).