ethyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate

C17H30O4Si — CID 57326931

IUPACethyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)CCC(C)=CC1=O
InChIInChI=1S/C17H30O4Si/c1-8-20-15(19)17(10-9-13(2)11-14(17)18)12-21-22(6,7)16(3,4)5/h11H,8-10,12H2,1-7H3/t17-/m1/s1
InChIKeyMDOBHTSEBJJAPB-QGZVFWFLSA-N
MW326.51 g/mol
LogP3.87
Rot. Bonds5

About ethyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate

ethyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 57326931) has the molecular formula C17H30O4Si and a molecular weight of 326.51 g/mol. Its IUPAC name is ethyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID57326931
Molecular FormulaC17H30O4Si
Molecular Weight326.51 g/mol
Exact Mass326.19
IUPAC Nameethyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)CCC(C)=CC1=O
InChIInChI=1S/C17H30O4Si/c1-8-20-15(19)17(10-9-13(2)11-14(17)18)12-21-22(6,7)16(3,4)5/h11H,8-10,12H2,1-7H3/t17-/m1/s1
InChIKeyMDOBHTSEBJJAPB-QGZVFWFLSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate (CID 57326931) is ethyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)CCC(C)=CC1=O.
What is the InChIKey of ethyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is MDOBHTSEBJJAPB-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H30O4Si/c1-8-20-15(19)17(10-9-13(2)11-14(17)18)12-21-22(6,7)16(3,4)5/h11H,8-10,12H2,1-7H3/t17-/m1/s1.
What are the key properties of ethyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate?
ethyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 326.51 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 57326931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).