ethyl (4R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-oxobutanoate

C20H29ClO6Si — CID 10094124

IUPACethyl (4R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-oxobutanoate
SMILESCCOC(=O)C(=O)C(OC(C)=O)[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C20H29ClO6Si/c1-8-25-19(24)16(23)18(26-13(2)22)17(14-9-11-15(21)12-10-14)27-28(6,7)20(3,4)5/h9-12,17-18H,8H2,1-7H3/t17-,18?/m1/s1
InChIKeyRMMHNKXMYMRNBG-QNSVNVJESA-N
MW428.99 g/mol
LogP4.47
Rot. Bonds8

About ethyl (4R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-oxobutanoate

ethyl (4R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-oxobutanoate (PubChem CID 10094124) has the molecular formula C20H29ClO6Si and a molecular weight of 428.99 g/mol. Its IUPAC name is ethyl (4R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-oxobutanoate.

Molecular Properties

Compound Nameethyl (4R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-oxobutanoate
PubChem CID10094124
Molecular FormulaC20H29ClO6Si
Molecular Weight428.99 g/mol
Exact Mass428.14
IUPAC Nameethyl (4R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-oxobutanoate
SMILESCCOC(=O)C(=O)C(OC(C)=O)[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C20H29ClO6Si/c1-8-25-19(24)16(23)18(26-13(2)22)17(14-9-11-15(21)12-10-14)27-28(6,7)20(3,4)5/h9-12,17-18H,8H2,1-7H3/t17-,18?/m1/s1
InChIKeyRMMHNKXMYMRNBG-QNSVNVJESA-N
XLogP4.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 54.47
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

(1S,5R,7Z,10R,13S)-5-(4-chlorophenyl)-13-ethoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one
CID 73347533
Acetic acid, 2-(o-chlorophenyl)-2-(triethylsiloxy)-, ethyl ester
CID 55433
Acetic acid, 2-(o-chlorophenyl)-2-(dibutylethylsiloxy)-, ethyl ester
CID 55436
Acetic acid, 2-(o-chlorophenyl)-2-(triisobutylsiloxy)-, ethyl ester
CID 55440
methyl 2-[(2S,3R)-3-(4-chlorophenyl)oxiran-2-yl]-2-oxoacetate
CID 135059988
methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)pent-4-enoate
CID 11727963
Ethyl 3-(4-chlorophenyl)oxirane-2-carboxylate
CID 12714565
2-(Trimethylsiloxy)-2-[alpha-(trimethylsiloxy)-3-chlorobenzyl]-3,3,3-trifluoropropionic acid methyl ester
CID 11697951
Ethyl 2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-3-fluorophenyl)acetate
CID 142586502
Methyl 3-(4-Chlorophenyl)oxirane-2-carboxylate
CID 13327061
(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-1-one
CID 10873403
Methyl 3-(4-chlorophenyl)-2,2-dimethyl-3-trimethylsilyloxypropanoate
CID 11370464

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-oxobutanoate?
The IUPAC name of ethyl (4R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-oxobutanoate (CID 10094124) is ethyl (4R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-oxobutanoate.
What is the SMILES notation for ethyl (4R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-oxobutanoate?
The canonical SMILES for ethyl (4R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-oxobutanoate is CCOC(=O)C(=O)C(OC(C)=O)[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (4R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-oxobutanoate?
The InChIKey is RMMHNKXMYMRNBG-QNSVNVJESA-N. The full InChI is InChI=1S/C20H29ClO6Si/c1-8-25-19(24)16(23)18(26-13(2)22)17(14-9-11-15(21)12-10-14)27-28(6,7)20(3,4)5/h9-12,17-18H,8H2,1-7H3/t17-,18?/m1/s1.
What are the key properties of ethyl (4R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-oxobutanoate?
ethyl (4R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-oxobutanoate has a molecular weight of 428.99 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-oxobutanoate is sourced from PubChem (CID 10094124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).