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

C23H40O7Si — CID 59061036

IUPAC5-O-tert-butyl 1-O-methyl 2-methyl-4-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate
SMILESCOC(=O)C(C)CC(CC1C(=O)OC(=O)C1CC(C)C[Si](C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H40O7Si/c1-14(13-31(7,8)9)10-17-18(22(27)29-21(17)26)12-16(11-15(2)19(24)28-6)20(25)30-23(3,4)5/h14-18H,10-13H2,1-9H3
InChIKeyIUROBWWOVUJAOW-UHFFFAOYSA-N
MW456.65 g/mol
LogP4.21
Rot. Bonds10

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

5-O-tert-butyl 1-O-methyl 2-methyl-4-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate (PubChem CID 59061036) has the molecular formula C23H40O7Si and a molecular weight of 456.65 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-methyl 2-methyl-4-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-methyl 2-methyl-4-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate
PubChem CID59061036
Molecular FormulaC23H40O7Si
Molecular Weight456.65 g/mol
Exact Mass456.25
IUPAC Name5-O-tert-butyl 1-O-methyl 2-methyl-4-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate
SMILESCOC(=O)C(C)CC(CC1C(=O)OC(=O)C1CC(C)C[Si](C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H40O7Si/c1-14(13-31(7,8)9)10-17-18(22(27)29-21(17)26)12-16(11-15(2)19(24)28-6)20(25)30-23(3,4)5/h14-18H,10-13H2,1-9H3
InChIKeyIUROBWWOVUJAOW-UHFFFAOYSA-N
XLogP4.21
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.65
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Dimethyl 2-(3-methylbutyl)-2,4-bis(trimethylsilyl)pentanedioate
CID 14436003
4-Methoxycarbonyl-2,4,6,6-tetramethyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
CID 18684369
3-[2-(1-Hydroperoxy-2,2-dimethylpropyl)-4-methylhexyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione
CID 20580310
[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
Dimethyl 2,3,4-trimethyl-2-[2-(3-methyl-2,5-dioxooxolan-3-yl)ethyl]-4-propan-2-ylpentanedioate
CID 22944825
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-(2-methyl-4-oxopentan-2-yl) 2-methyl-4-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate
CID 59061005

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-methyl 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-methyl 2-methyl-4-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate (CID 59061036) is 5-O-tert-butyl 1-O-methyl 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-methyl 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-methyl 2-methyl-4-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate is COC(=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-methyl 2-methyl-4-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate?
The InChIKey is IUROBWWOVUJAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O7Si/c1-14(13-31(7,8)9)10-17-18(22(27)29-21(17)26)12-16(11-15(2)19(24)28-6)20(25)30-23(3,4)5/h14-18H,10-13H2,1-9H3.
What are the key properties of 5-O-tert-butyl 1-O-methyl 2-methyl-4-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate?
5-O-tert-butyl 1-O-methyl 2-methyl-4-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate has a molecular weight of 456.65 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-methyl 2-methyl-4-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate is sourced from PubChem (CID 59061036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).