1-O-tert-butyl 5-O-(3-oxobutan-2-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate

C26H44O8Si — CID 59060990

IUPAC1-O-tert-butyl 5-O-(3-oxobutan-2-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate
SMILESCC(=O)C(C)OC(=O)C(C)CC(CC1C(=O)OC(=O)C1CC(C)C[Si](C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H44O8Si/c1-15(14-35(8,9)10)11-20-21(25(31)33-24(20)30)13-19(23(29)34-26(5,6)7)12-16(2)22(28)32-18(4)17(3)27/h15-16,18-21H,11-14H2,1-10H3
InChIKeyWTRNHIBCDBNJFX-UHFFFAOYSA-N
MW512.72 g/mol
LogP4.56
Rot. Bonds12

About 1-O-tert-butyl 5-O-(3-oxobutan-2-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate

1-O-tert-butyl 5-O-(3-oxobutan-2-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate (PubChem CID 59060990) has the molecular formula C26H44O8Si and a molecular weight of 512.72 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(3-oxobutan-2-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(3-oxobutan-2-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate
PubChem CID59060990
Molecular FormulaC26H44O8Si
Molecular Weight512.72 g/mol
Exact Mass512.28
IUPAC Name1-O-tert-butyl 5-O-(3-oxobutan-2-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate
SMILESCC(=O)C(C)OC(=O)C(C)CC(CC1C(=O)OC(=O)C1CC(C)C[Si](C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H44O8Si/c1-15(14-35(8,9)10)11-20-21(25(31)33-24(20)30)13-19(23(29)34-26(5,6)7)12-16(2)22(28)32-18(4)17(3)27/h15-16,18-21H,11-14H2,1-10H3
InChIKeyWTRNHIBCDBNJFX-UHFFFAOYSA-N
XLogP4.56
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.72
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[3-[4-[2,2-Dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropyl] 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate
CID 20822615
[3-[4-[2,2-Dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dioxooxolan-3-yl]-2-methylpropyl] 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate
CID 20822620
[2,2-Dimethyl-3-[4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dioxooxolan-3-yl]propyl] 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate
CID 20822625
[2-Methyl-3-[4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dioxooxolan-3-yl]propyl] 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate
CID 20822626
[3-Methyl-4-[4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dioxooxolan-3-yl]butyl] 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate
CID 20822627
1-O-tert-butyl 5-O-(5-oxooxolan-3-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate
CID 59061000
5-O-tert-butyl 1-O-(2-methyl-4-oxopentan-2-yl) 2-methyl-4-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate
CID 59061005
5-O-tert-butyl 1-O-methyl 2-methyl-4-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate
CID 59061036
4-Methoxycarbonyl-2-methyl-8-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-9-trimethylsilylnonanoic acid
CID 60138347

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(3-oxobutan-2-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-(3-oxobutan-2-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate (CID 59060990) is 1-O-tert-butyl 5-O-(3-oxobutan-2-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(3-oxobutan-2-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-(3-oxobutan-2-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate is CC(=O)C(C)OC(=O)C(C)CC(CC1C(=O)OC(=O)C1CC(C)C[Si](C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-(3-oxobutan-2-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate?
The InChIKey is WTRNHIBCDBNJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O8Si/c1-15(14-35(8,9)10)11-20-21(25(31)33-24(20)30)13-19(23(29)34-26(5,6)7)12-16(2)22(28)32-18(4)17(3)27/h15-16,18-21H,11-14H2,1-10H3.
What are the key properties of 1-O-tert-butyl 5-O-(3-oxobutan-2-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate?
1-O-tert-butyl 5-O-(3-oxobutan-2-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate has a molecular weight of 512.72 g/mol, XLogP of 4.56, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-(3-oxobutan-2-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate is sourced from PubChem (CID 59060990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).