diethyl (1S,5S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-9-oxo-11-oxatricyclo[5.3.1.01,5]undecane-3,3-dicarboxylate

C22H36O7Si — CID 11305264

IUPACdiethyl (1S,5S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-9-oxo-11-oxatricyclo[5.3.1.01,5]undecane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]2C[C@@H]3CC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C1)O3
InChIInChI=1S/C22H36O7Si/c1-8-26-18(24)21(19(25)27-9-2)12-14-10-15-11-16(23)17(22(14,13-21)28-15)29-30(6,7)20(3,4)5/h14-15,17H,8-13H2,1-7H3/t14-,15-,17+,22+/m1/s1
InChIKeyKEEHZHQGLQNKLM-WQLIQUDQSA-N
MW440.61 g/mol
LogP3.40
Rot. Bonds6

About diethyl (1S,5S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-9-oxo-11-oxatricyclo[5.3.1.01,5]undecane-3,3-dicarboxylate

diethyl (1S,5S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-9-oxo-11-oxatricyclo[5.3.1.01,5]undecane-3,3-dicarboxylate (PubChem CID 11305264) has the molecular formula C22H36O7Si and a molecular weight of 440.61 g/mol. Its IUPAC name is diethyl (1S,5S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-9-oxo-11-oxatricyclo[5.3.1.01,5]undecane-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,5S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-9-oxo-11-oxatricyclo[5.3.1.01,5]undecane-3,3-dicarboxylate
PubChem CID11305264
Molecular FormulaC22H36O7Si
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Namediethyl (1S,5S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-9-oxo-11-oxatricyclo[5.3.1.01,5]undecane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]2C[C@@H]3CC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C1)O3
InChIInChI=1S/C22H36O7Si/c1-8-26-18(24)21(19(25)27-9-2)12-14-10-15-11-16(23)17(22(14,13-21)28-15)29-30(6,7)20(3,4)5/h14-15,17H,8-13H2,1-7H3/t14-,15-,17+,22+/m1/s1
InChIKeyKEEHZHQGLQNKLM-WQLIQUDQSA-N
XLogP3.40
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R,5S,6R,7S,9S,13S,16R)-3,7,11,11,13-pentamethyl-5,7,16-tris(trimethylsilyloxy)-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
CID 11387715
ethyl (1R,2R,5R,6R,7R,8R)-1,5-dimethyl-10-oxo-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 46900163
ethyl (1R,2R,5R,6R,7R,8R,10R)-1,5-dimethyl-7,10-bis(triethylsilyloxy)-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 139255193
(1S,2S,3R,5S,6R,7S,9S,13S,16R)-3,7,11,11,13-pentamethyl-5-(2-trimethylsilylethoxymethoxy)-7,16-bis(trimethylsilyloxy)-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
CID 16046405
diethyl (1R,5R,7S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-9-oxo-11-oxatricyclo[5.3.1.01,5]undecane-3,3-dicarboxylate
CID 101134005
(1R,6S,7S,11S,12R)-6-acetyl-6,11-dimethyl-12-tri(propan-2-yl)silyloxy-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione
CID 101585001
(1R,6R,7S,11S,12R)-6-acetyl-6,11-dimethyl-12-tri(propan-2-yl)silyloxy-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione
CID 177452754

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,5S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-9-oxo-11-oxatricyclo[5.3.1.01,5]undecane-3,3-dicarboxylate?
The IUPAC name of diethyl (1S,5S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-9-oxo-11-oxatricyclo[5.3.1.01,5]undecane-3,3-dicarboxylate (CID 11305264) is diethyl (1S,5S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-9-oxo-11-oxatricyclo[5.3.1.01,5]undecane-3,3-dicarboxylate.
What is the SMILES notation for diethyl (1S,5S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-9-oxo-11-oxatricyclo[5.3.1.01,5]undecane-3,3-dicarboxylate?
The canonical SMILES for diethyl (1S,5S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-9-oxo-11-oxatricyclo[5.3.1.01,5]undecane-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@H]2C[C@@H]3CC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C1)O3.
What is the InChIKey of diethyl (1S,5S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-9-oxo-11-oxatricyclo[5.3.1.01,5]undecane-3,3-dicarboxylate?
The InChIKey is KEEHZHQGLQNKLM-WQLIQUDQSA-N. The full InChI is InChI=1S/C22H36O7Si/c1-8-26-18(24)21(19(25)27-9-2)12-14-10-15-11-16(23)17(22(14,13-21)28-15)29-30(6,7)20(3,4)5/h14-15,17H,8-13H2,1-7H3/t14-,15-,17+,22+/m1/s1.
What are the key properties of diethyl (1S,5S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-9-oxo-11-oxatricyclo[5.3.1.01,5]undecane-3,3-dicarboxylate?
diethyl (1S,5S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-9-oxo-11-oxatricyclo[5.3.1.01,5]undecane-3,3-dicarboxylate has a molecular weight of 440.61 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,5S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-9-oxo-11-oxatricyclo[5.3.1.01,5]undecane-3,3-dicarboxylate is sourced from PubChem (CID 11305264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).