ethyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-3-ethyloxirane-2-carboxylate

C23H38O5Si — CID 59127412

IUPACethyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-3-ethyloxirane-2-carboxylate
SMILESCCOC(=O)[C@@]1([C@@H](CCOCc2ccccc2)O[Si](C)(C)C(C)(C)C)OC1CC
InChIInChI=1S/C23H38O5Si/c1-8-19-23(27-19,21(24)26-9-2)20(28-29(6,7)22(3,4)5)15-16-25-17-18-13-11-10-12-14-18/h10-14,19-20H,8-9,15-17H2,1-7H3/t19?,20-,23-/m1/s1
InChIKeyHEXXCXLLKMKIQO-CXAYOUKQSA-N
MW422.64 g/mol
LogP5.09
Rot. Bonds11

About ethyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-3-ethyloxirane-2-carboxylate

ethyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-3-ethyloxirane-2-carboxylate (PubChem CID 59127412) has the molecular formula C23H38O5Si and a molecular weight of 422.64 g/mol. Its IUPAC name is ethyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-3-ethyloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-3-ethyloxirane-2-carboxylate
PubChem CID59127412
Molecular FormulaC23H38O5Si
Molecular Weight422.64 g/mol
Exact Mass422.25
IUPAC Nameethyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-3-ethyloxirane-2-carboxylate
SMILESCCOC(=O)[C@@]1([C@@H](CCOCc2ccccc2)O[Si](C)(C)C(C)(C)C)OC1CC
InChIInChI=1S/C23H38O5Si/c1-8-19-23(27-19,21(24)26-9-2)20(28-29(6,7)22(3,4)5)15-16-25-17-18-13-11-10-12-14-18/h10-14,19-20H,8-9,15-17H2,1-7H3/t19?,20-,23-/m1/s1
InChIKeyHEXXCXLLKMKIQO-CXAYOUKQSA-N
XLogP5.09
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentanoate
CID 11222352
ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentyl]-1,3-dithiolane-2-carboxylate
CID 11123955
ethyl (2R,3R)-2-[(1S,4E)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-iodo-4-(2-methylpropyl)-3-phenylmethoxyphenoxy]ethylidene]-3-oxoheptyl]-3-ethyloxirane-2-carboxylate
CID 146029476
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethoxy)butanoate
CID 131734747
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-6-phenylmethoxyhexan-2-one
CID 71514831
ethyl 2-[(1S,3R)-1-hydroxy-5-phenylmethoxy-3-trimethylsilyloxypentyl]-1,3-dithiolane-2-carboxylate
CID 11201972
tert-butyl-dimethyl-(5-phenylmethoxypent-1-en-3-yloxy)silane
CID 174283029
1,17-bis(phenylmethoxy)heptadecan-9-yloxy-tert-butyl-dimethylsilane
CID 66710987
[(2R,3S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-2-methyloxiran-2-yl]methanol
CID 11825080
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
benzyl (2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate
CID 176759089
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentan-2-one
CID 85424805

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-3-ethyloxirane-2-carboxylate?
The IUPAC name of ethyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-3-ethyloxirane-2-carboxylate (CID 59127412) is ethyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-3-ethyloxirane-2-carboxylate.
What is the SMILES notation for ethyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-3-ethyloxirane-2-carboxylate?
The canonical SMILES for ethyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-3-ethyloxirane-2-carboxylate is CCOC(=O)[C@@]1([C@@H](CCOCc2ccccc2)O[Si](C)(C)C(C)(C)C)OC1CC.
What is the InChIKey of ethyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-3-ethyloxirane-2-carboxylate?
The InChIKey is HEXXCXLLKMKIQO-CXAYOUKQSA-N. The full InChI is InChI=1S/C23H38O5Si/c1-8-19-23(27-19,21(24)26-9-2)20(28-29(6,7)22(3,4)5)15-16-25-17-18-13-11-10-12-14-18/h10-14,19-20H,8-9,15-17H2,1-7H3/t19?,20-,23-/m1/s1.
What are the key properties of ethyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-3-ethyloxirane-2-carboxylate?
ethyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-3-ethyloxirane-2-carboxylate has a molecular weight of 422.64 g/mol, XLogP of 5.09, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-3-ethyloxirane-2-carboxylate is sourced from PubChem (CID 59127412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).