ethyl (1R,4S,7S,8R,11R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,9-dimethyl-6,10-dioxo-5-oxatricyclo[5.2.2.04,8]undecane-11-carboxylate

C22H36O6Si — CID 102121639

IUPACethyl (1R,4S,7S,8R,11R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,9-dimethyl-6,10-dioxo-5-oxatricyclo[5.2.2.04,8]undecane-11-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)[C@@H]2CC[C@]3(CO[Si](C)(C)C(C)(C)C)OC(=O)[C@H]1[C@@H]3C2(C)C
InChIInChI=1S/C22H36O6Si/c1-9-26-18(24)14-15-17-21(5,6)13(16(14)23)10-11-22(17,28-19(15)25)12-27-29(7,8)20(2,3)4/h13-15,17H,9-12H2,1-8H3/t13-,14+,15+,17+,22+/m0/s1
InChIKeyWXNQOQBOBMBAIT-IFRLTOADSA-N
MW424.61 g/mol
LogP3.73
Rot. Bonds5

About ethyl (1R,4S,7S,8R,11R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,9-dimethyl-6,10-dioxo-5-oxatricyclo[5.2.2.04,8]undecane-11-carboxylate

ethyl (1R,4S,7S,8R,11R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,9-dimethyl-6,10-dioxo-5-oxatricyclo[5.2.2.04,8]undecane-11-carboxylate (PubChem CID 102121639) has the molecular formula C22H36O6Si and a molecular weight of 424.61 g/mol. Its IUPAC name is ethyl (1R,4S,7S,8R,11R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,9-dimethyl-6,10-dioxo-5-oxatricyclo[5.2.2.04,8]undecane-11-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4S,7S,8R,11R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,9-dimethyl-6,10-dioxo-5-oxatricyclo[5.2.2.04,8]undecane-11-carboxylate
PubChem CID102121639
Molecular FormulaC22H36O6Si
Molecular Weight424.61 g/mol
Exact Mass424.23
IUPAC Nameethyl (1R,4S,7S,8R,11R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,9-dimethyl-6,10-dioxo-5-oxatricyclo[5.2.2.04,8]undecane-11-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)[C@@H]2CC[C@]3(CO[Si](C)(C)C(C)(C)C)OC(=O)[C@H]1[C@@H]3C2(C)C
InChIInChI=1S/C22H36O6Si/c1-9-26-18(24)14-15-17-21(5,6)13(16(14)23)10-11-22(17,28-19(15)25)12-27-29(7,8)20(2,3)4/h13-15,17H,9-12H2,1-8H3/t13-,14+,15+,17+,22+/m0/s1
InChIKeyWXNQOQBOBMBAIT-IFRLTOADSA-N
XLogP3.73
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1R,4S,7S,8R,11R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,9-dimethyl-6,10-dioxo-5-oxatricyclo[5.2.2.04,8]undecane-11-carboxylate with MolForge

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Related Compounds

ethyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-3-carboxylate
CID 170603681
ethyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 57326931
ethyl 3-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate
CID 141450623
methyl (2aS,4aR,6R,7aS,7bR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7b-dimethyl-4-oxo-1,2,2a,3,4a,5,7,7a-octahydrocyclobuta[e]indene-3-carboxylate
CID 24755703
(3aS,7aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7a-dimethyl-2,3,4,5-tetrahydroinden-1-one
CID 11130650
ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylate
CID 157320752
ethyl (4S,5R)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11653401
ethyl (3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethoxy-5-methylcyclopentene-1-carboxylate
CID 11271767
ethyl 4-[[tert-butyl(dimethyl)silyl]oxy-cyclopropylmethylidene]-3,5-dioxocyclohexane-1-carboxylate
CID 91741927
ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclopropane-1-carboxylate
CID 163278309
ethyl (1S,3aR,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenyl-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1-carboxylate
CID 10621100
ethyl (1S,3aS,4S,5R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 102207175

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4S,7S,8R,11R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,9-dimethyl-6,10-dioxo-5-oxatricyclo[5.2.2.04,8]undecane-11-carboxylate?
The IUPAC name of ethyl (1R,4S,7S,8R,11R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,9-dimethyl-6,10-dioxo-5-oxatricyclo[5.2.2.04,8]undecane-11-carboxylate (CID 102121639) is ethyl (1R,4S,7S,8R,11R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,9-dimethyl-6,10-dioxo-5-oxatricyclo[5.2.2.04,8]undecane-11-carboxylate.
What is the SMILES notation for ethyl (1R,4S,7S,8R,11R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,9-dimethyl-6,10-dioxo-5-oxatricyclo[5.2.2.04,8]undecane-11-carboxylate?
The canonical SMILES for ethyl (1R,4S,7S,8R,11R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,9-dimethyl-6,10-dioxo-5-oxatricyclo[5.2.2.04,8]undecane-11-carboxylate is CCOC(=O)[C@H]1C(=O)[C@@H]2CC[C@]3(CO[Si](C)(C)C(C)(C)C)OC(=O)[C@H]1[C@@H]3C2(C)C.
What is the InChIKey of ethyl (1R,4S,7S,8R,11R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,9-dimethyl-6,10-dioxo-5-oxatricyclo[5.2.2.04,8]undecane-11-carboxylate?
The InChIKey is WXNQOQBOBMBAIT-IFRLTOADSA-N. The full InChI is InChI=1S/C22H36O6Si/c1-9-26-18(24)14-15-17-21(5,6)13(16(14)23)10-11-22(17,28-19(15)25)12-27-29(7,8)20(2,3)4/h13-15,17H,9-12H2,1-8H3/t13-,14+,15+,17+,22+/m0/s1.
What are the key properties of ethyl (1R,4S,7S,8R,11R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,9-dimethyl-6,10-dioxo-5-oxatricyclo[5.2.2.04,8]undecane-11-carboxylate?
ethyl (1R,4S,7S,8R,11R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,9-dimethyl-6,10-dioxo-5-oxatricyclo[5.2.2.04,8]undecane-11-carboxylate has a molecular weight of 424.61 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4S,7S,8R,11R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,9-dimethyl-6,10-dioxo-5-oxatricyclo[5.2.2.04,8]undecane-11-carboxylate is sourced from PubChem (CID 102121639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).