[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-3,4-dioxo-1-phenylbutan-2-yl] 2,2-dimethylpropanoate

C23H36O6Si — CID 10252507

IUPAC[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-3,4-dioxo-1-phenylbutan-2-yl] 2,2-dimethylpropanoate
SMILESCCOC(=O)C(=O)C(OC(=O)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C23H36O6Si/c1-10-27-20(25)17(24)19(28-21(26)22(2,3)4)18(16-14-12-11-13-15-16)29-30(8,9)23(5,6)7/h11-15,18-19H,10H2,1-9H3/t18-,19?/m1/s1
InChIKeyVCSAMMQQUIYZQB-MRTLOADZSA-N
MW436.62 g/mol
LogP4.84
Rot. Bonds8

About [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-3,4-dioxo-1-phenylbutan-2-yl] 2,2-dimethylpropanoate

[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-3,4-dioxo-1-phenylbutan-2-yl] 2,2-dimethylpropanoate (PubChem CID 10252507) has the molecular formula C23H36O6Si and a molecular weight of 436.62 g/mol. Its IUPAC name is [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-3,4-dioxo-1-phenylbutan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-3,4-dioxo-1-phenylbutan-2-yl] 2,2-dimethylpropanoate
PubChem CID10252507
Molecular FormulaC23H36O6Si
Molecular Weight436.62 g/mol
Exact Mass436.23
IUPAC Name[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-3,4-dioxo-1-phenylbutan-2-yl] 2,2-dimethylpropanoate
SMILESCCOC(=O)C(=O)C(OC(=O)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C23H36O6Si/c1-10-27-20(25)17(24)19(28-21(26)22(2,3)4)18(16-14-12-11-13-15-16)29-30(8,9)23(5,6)7/h11-15,18-19H,10H2,1-9H3/t18-,19?/m1/s1
InChIKeyVCSAMMQQUIYZQB-MRTLOADZSA-N
XLogP4.84
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]acetate
CID 12192987
Benzeneacetic acid, alpha-[(tert-butyldimethylsilyl)oxy]-, tert-butyldimethylsilyl ester
CID 528583
Acetic acid, 2-(o-tolyl)-2-(triethylsiloxy)-, ethyl ester
CID 43989
Acetic acid, 2-(dibutylethylsiloxy)-2-(o-tolyl)-, ethyl ester
CID 55437
Acetic acid, 2-(o-tolyl)-2-(triisobutylsiloxy)-, ethyl ester
CID 55441
Methyl 2,2-dimethyl-3-phenyl-3-trimethylsilyloxypropanoate
CID 11747964
2-Oxo-3-[4-(trifluoromethyl)phenyl]-3-(tert-butyldimethylsilyloxy)propanoic acid tert-butyl ester
CID 101516626
methyl 2-[(4R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]acetate
CID 134837499
(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 134837826
1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
CID 10786824
benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxohexanoate
CID 10872222
Ethyl 4-methoxy-2-oxo-4-phenylbutanoate
CID 11031865

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-3,4-dioxo-1-phenylbutan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-3,4-dioxo-1-phenylbutan-2-yl] 2,2-dimethylpropanoate (CID 10252507) is [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-3,4-dioxo-1-phenylbutan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-3,4-dioxo-1-phenylbutan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-3,4-dioxo-1-phenylbutan-2-yl] 2,2-dimethylpropanoate is CCOC(=O)C(=O)C(OC(=O)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-3,4-dioxo-1-phenylbutan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is VCSAMMQQUIYZQB-MRTLOADZSA-N. The full InChI is InChI=1S/C23H36O6Si/c1-10-27-20(25)17(24)19(28-21(26)22(2,3)4)18(16-14-12-11-13-15-16)29-30(8,9)23(5,6)7/h11-15,18-19H,10H2,1-9H3/t18-,19?/m1/s1.
What are the key properties of [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-3,4-dioxo-1-phenylbutan-2-yl] 2,2-dimethylpropanoate?
[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-3,4-dioxo-1-phenylbutan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 436.62 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-3,4-dioxo-1-phenylbutan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10252507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).