2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-3-methyl-4-oxobutan-2-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate

C26H46O8Si — CID 11124119

IUPAC2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-3-methyl-4-oxobutan-2-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate
SMILESCCOC(=O)/C(C)=C(\C(=O)OC(C)(C)C)[C@@H](CC(=O)O[C@H](C)[C@@H](C)C=O)O[Si](CC)(CC)C(C)C
InChIInChI=1S/C26H46O8Si/c1-12-31-24(29)19(7)23(25(30)33-26(9,10)11)21(34-35(13-2,14-3)17(4)5)15-22(28)32-20(8)18(6)16-27/h16-18,20-21H,12-15H2,1-11H3/b23-19-/t18-,20+,21+/m0/s1
InChIKeyUKZWFWFDQAAAQL-DBFUXFQESA-N
MW514.73 g/mol
LogP5.14
Rot. Bonds14

About 2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-3-methyl-4-oxobutan-2-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate

2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-3-methyl-4-oxobutan-2-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate (PubChem CID 11124119) has the molecular formula C26H46O8Si and a molecular weight of 514.73 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-3-methyl-4-oxobutan-2-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-3-methyl-4-oxobutan-2-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate
PubChem CID11124119
Molecular FormulaC26H46O8Si
Molecular Weight514.73 g/mol
Exact Mass514.30
IUPAC Name2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-3-methyl-4-oxobutan-2-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate
SMILESCCOC(=O)/C(C)=C(\C(=O)OC(C)(C)C)[C@@H](CC(=O)O[C@H](C)[C@@H](C)C=O)O[Si](CC)(CC)C(C)C
InChIInChI=1S/C26H46O8Si/c1-12-31-24(29)19(7)23(25(30)33-26(9,10)11)21(34-35(13-2,14-3)17(4)5)15-22(28)32-20(8)18(6)16-27/h16-18,20-21H,12-15H2,1-11H3/b23-19-/t18-,20+,21+/m0/s1
InChIKeyUKZWFWFDQAAAQL-DBFUXFQESA-N
XLogP5.14
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.73
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-3-methyl-4-oxobutan-2-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
CID 134841406
2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-2-methoxy-4-methyl-1-oxopentan-3-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate
CID 11017158
4-O-tert-butyl 1-O-ethyl (Z)-3-[(1R)-1-[diethyl(propan-2-yl)silyl]oxy-3-hydroxypropyl]-2-methylbut-2-enedioate
CID 11112508
(Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-6-ethoxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohex-4-enoic acid
CID 11144480
diethyl (Z)-2-[(1R)-1,3-bis(triethylsilyloxy)propyl]-3-methylbut-2-enedioate
CID 101683913
diethyl (Z)-2-[(1R)-3-hydroxy-1-triethylsilyloxypropyl]-3-methylbut-2-enedioate
CID 101683914
methyl (3R)-3-[dimethyl(propan-2-yl)silyl]oxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
CID 101683917
2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3S)-3-methyl-4-oxobutan-2-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate
CID 135721793

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-3-methyl-4-oxobutan-2-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-3-methyl-4-oxobutan-2-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate (CID 11124119) is 2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-3-methyl-4-oxobutan-2-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-3-methyl-4-oxobutan-2-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-3-methyl-4-oxobutan-2-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate is CCOC(=O)/C(C)=C(\C(=O)OC(C)(C)C)[C@@H](CC(=O)O[C@H](C)[C@@H](C)C=O)O[Si](CC)(CC)C(C)C.
What is the InChIKey of 2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-3-methyl-4-oxobutan-2-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate?
The InChIKey is UKZWFWFDQAAAQL-DBFUXFQESA-N. The full InChI is InChI=1S/C26H46O8Si/c1-12-31-24(29)19(7)23(25(30)33-26(9,10)11)21(34-35(13-2,14-3)17(4)5)15-22(28)32-20(8)18(6)16-27/h16-18,20-21H,12-15H2,1-11H3/b23-19-/t18-,20+,21+/m0/s1.
What are the key properties of 2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-3-methyl-4-oxobutan-2-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate?
2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-3-methyl-4-oxobutan-2-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate has a molecular weight of 514.73 g/mol, XLogP of 5.14, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-3-methyl-4-oxobutan-2-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate is sourced from PubChem (CID 11124119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).