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

C28H48O8Si — CID 59061005

IUPAC5-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
SMILESCC(=O)CC(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/C28H48O8Si/c1-17(16-37(9,10)11)12-21-22(26(33)34-25(21)32)14-20(24(31)35-27(4,5)6)13-18(2)23(30)36-28(7,8)15-19(3)29/h17-18,20-22H,12-16H2,1-11H3
InChIKeyRXEYBJSBMXFRNU-UHFFFAOYSA-N
MW540.77 g/mol
LogP5.34
Rot. Bonds13

About 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

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 (PubChem CID 59061005) has the molecular formula C28H48O8Si and a molecular weight of 540.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID59061005
Molecular FormulaC28H48O8Si
Molecular Weight540.77 g/mol
Exact Mass540.31
IUPAC Name5-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
SMILESCC(=O)CC(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/C28H48O8Si/c1-17(16-37(9,10)11)12-21-22(26(33)34-25(21)32)14-20(24(31)35-27(4,5)6)13-18(2)23(30)36-28(7,8)15-19(3)29/h17-18,20-22H,12-16H2,1-11H3
InChIKeyRXEYBJSBMXFRNU-UHFFFAOYSA-N
XLogP5.34
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.77
LogP ≤ 55.34
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'}

Analyze 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 with MolForge

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Related Compounds

[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-(3-oxobutan-2-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate
CID 59060990
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-methyl 2-methyl-4-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate
CID 59061036
2-Methyl-6-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-trimethylsilylheptanoic acid
CID 60138346
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)CC(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 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?
The InChIKey is RXEYBJSBMXFRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O8Si/c1-17(16-37(9,10)11)12-21-22(26(33)34-25(21)32)14-20(24(31)35-27(4,5)6)13-18(2)23(30)36-28(7,8)15-19(3)29/h17-18,20-22H,12-16H2,1-11H3.
What are the key properties of 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?
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 has a molecular weight of 540.77 g/mol, XLogP of 5.34, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59061005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).