diethyl (1R,7R)-9-[tert-butyl(dimethyl)silyl]oxy-8-oxo-11-oxatricyclo[5.3.1.01,5]undeca-4,9-diene-3,3-dicarboxylate

C22H32O7Si — CID 101163781

IUPACdiethyl (1R,7R)-9-[tert-butyl(dimethyl)silyl]oxy-8-oxo-11-oxatricyclo[5.3.1.01,5]undeca-4,9-diene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C=C2C[C@H]3O[C@@]2(C=C(O[Si](C)(C)C(C)(C)C)C3=O)C1
InChIInChI=1S/C22H32O7Si/c1-8-26-18(24)21(19(25)27-9-2)11-14-10-15-17(23)16(12-22(14,13-21)28-15)29-30(6,7)20(3,4)5/h11-12,15H,8-10,13H2,1-7H3/t15-,22+/m1/s1
InChIKeyOMBRTOWSINJFKT-QRQCRPRQSA-N
MW436.58 g/mol
LogP3.45
Rot. Bonds6

About diethyl (1R,7R)-9-[tert-butyl(dimethyl)silyl]oxy-8-oxo-11-oxatricyclo[5.3.1.01,5]undeca-4,9-diene-3,3-dicarboxylate

diethyl (1R,7R)-9-[tert-butyl(dimethyl)silyl]oxy-8-oxo-11-oxatricyclo[5.3.1.01,5]undeca-4,9-diene-3,3-dicarboxylate (PubChem CID 101163781) has the molecular formula C22H32O7Si and a molecular weight of 436.58 g/mol. Its IUPAC name is diethyl (1R,7R)-9-[tert-butyl(dimethyl)silyl]oxy-8-oxo-11-oxatricyclo[5.3.1.01,5]undeca-4,9-diene-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,7R)-9-[tert-butyl(dimethyl)silyl]oxy-8-oxo-11-oxatricyclo[5.3.1.01,5]undeca-4,9-diene-3,3-dicarboxylate
PubChem CID101163781
Molecular FormulaC22H32O7Si
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Namediethyl (1R,7R)-9-[tert-butyl(dimethyl)silyl]oxy-8-oxo-11-oxatricyclo[5.3.1.01,5]undeca-4,9-diene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C=C2C[C@H]3O[C@@]2(C=C(O[Si](C)(C)C(C)(C)C)C3=O)C1
InChIInChI=1S/C22H32O7Si/c1-8-26-18(24)21(19(25)27-9-2)11-14-10-15-17(23)16(12-22(14,13-21)28-15)29-30(6,7)20(3,4)5/h11-12,15H,8-10,13H2,1-7H3/t15-,22+/m1/s1
InChIKeyOMBRTOWSINJFKT-QRQCRPRQSA-N
XLogP3.45
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.45
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-2-(4-methylphenyl)cyclopentane-1-carboxylate
CID 11234702
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CID 10380829
ethyl 15-[tert-butyl(dimethyl)silyl]oxy-8-oxo-7-oxatetracyclo[7.7.0.02,6.010,14]hexadeca-2(6),14-diene-9-carboxylate
CID 15054808
ethyl 4-[[tert-butyl(dimethyl)silyl]oxy-cyclopropylmethylidene]-3,5-dioxocyclohexane-1-carboxylate
CID 91741927
ethyl 4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1-hydroxycyclohexane-1-carboxylate
CID 54205606
ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylate
CID 157320752
ethyl 4-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 11289003
ethyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 57326931
ethyl (1S,2R)-4-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-indene-2-carboxylate
CID 168771430
ethyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-3-carboxylate
CID 170603681
ethyl (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[3.2.0]hept-6-ene-6-carboxylate
CID 11012787
ethyl 3-oxobicyclo[2.2.2]octane-1-carboxylate
CID 130611711

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,7R)-9-[tert-butyl(dimethyl)silyl]oxy-8-oxo-11-oxatricyclo[5.3.1.01,5]undeca-4,9-diene-3,3-dicarboxylate?
The IUPAC name of diethyl (1R,7R)-9-[tert-butyl(dimethyl)silyl]oxy-8-oxo-11-oxatricyclo[5.3.1.01,5]undeca-4,9-diene-3,3-dicarboxylate (CID 101163781) is diethyl (1R,7R)-9-[tert-butyl(dimethyl)silyl]oxy-8-oxo-11-oxatricyclo[5.3.1.01,5]undeca-4,9-diene-3,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,7R)-9-[tert-butyl(dimethyl)silyl]oxy-8-oxo-11-oxatricyclo[5.3.1.01,5]undeca-4,9-diene-3,3-dicarboxylate?
The canonical SMILES for diethyl (1R,7R)-9-[tert-butyl(dimethyl)silyl]oxy-8-oxo-11-oxatricyclo[5.3.1.01,5]undeca-4,9-diene-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C=C2C[C@H]3O[C@@]2(C=C(O[Si](C)(C)C(C)(C)C)C3=O)C1.
What is the InChIKey of diethyl (1R,7R)-9-[tert-butyl(dimethyl)silyl]oxy-8-oxo-11-oxatricyclo[5.3.1.01,5]undeca-4,9-diene-3,3-dicarboxylate?
The InChIKey is OMBRTOWSINJFKT-QRQCRPRQSA-N. The full InChI is InChI=1S/C22H32O7Si/c1-8-26-18(24)21(19(25)27-9-2)11-14-10-15-17(23)16(12-22(14,13-21)28-15)29-30(6,7)20(3,4)5/h11-12,15H,8-10,13H2,1-7H3/t15-,22+/m1/s1.
What are the key properties of diethyl (1R,7R)-9-[tert-butyl(dimethyl)silyl]oxy-8-oxo-11-oxatricyclo[5.3.1.01,5]undeca-4,9-diene-3,3-dicarboxylate?
diethyl (1R,7R)-9-[tert-butyl(dimethyl)silyl]oxy-8-oxo-11-oxatricyclo[5.3.1.01,5]undeca-4,9-diene-3,3-dicarboxylate has a molecular weight of 436.58 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,7R)-9-[tert-butyl(dimethyl)silyl]oxy-8-oxo-11-oxatricyclo[5.3.1.01,5]undeca-4,9-diene-3,3-dicarboxylate is sourced from PubChem (CID 101163781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).