methyl (1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxocyclohept-3-ene-1-carboxylate

C17H30O4Si — CID 164682180

IUPACmethyl (1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxocyclohept-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C(=O)CCC=C[C@@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O4Si/c1-17(2,3)22(5,6)21-12-11-13-9-7-8-10-14(18)15(13)16(19)20-4/h7,9,13,15H,8,10-12H2,1-6H3/t13-,15-/m1/s1
InChIKeyHRZRIWUTMLIYSQ-UKRRQHHQSA-N
MW326.51 g/mol
LogP3.72
Rot. Bonds5

About methyl (1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxocyclohept-3-ene-1-carboxylate

methyl (1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxocyclohept-3-ene-1-carboxylate (PubChem CID 164682180) has the molecular formula C17H30O4Si and a molecular weight of 326.51 g/mol. Its IUPAC name is methyl (1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxocyclohept-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxocyclohept-3-ene-1-carboxylate
PubChem CID164682180
Molecular FormulaC17H30O4Si
Molecular Weight326.51 g/mol
Exact Mass326.19
IUPAC Namemethyl (1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxocyclohept-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C(=O)CCC=C[C@@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O4Si/c1-17(2,3)22(5,6)21-12-11-13-9-7-8-10-14(18)15(13)16(19)20-4/h7,9,13,15H,8,10-12H2,1-6H3/t13-,15-/m1/s1
InChIKeyHRZRIWUTMLIYSQ-UKRRQHHQSA-N
XLogP3.72
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 ≤ 53.72
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxocyclohept-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxocyclohept-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxocyclohept-3-ene-1-carboxylate (CID 164682180) is methyl (1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxocyclohept-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxocyclohept-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxocyclohept-3-ene-1-carboxylate is COC(=O)[C@H]1C(=O)CCC=C[C@@H]1CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxocyclohept-3-ene-1-carboxylate?
The InChIKey is HRZRIWUTMLIYSQ-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H30O4Si/c1-17(2,3)22(5,6)21-12-11-13-9-7-8-10-14(18)15(13)16(19)20-4/h7,9,13,15H,8,10-12H2,1-6H3/t13-,15-/m1/s1.
What are the key properties of methyl (1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxocyclohept-3-ene-1-carboxylate?
methyl (1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxocyclohept-3-ene-1-carboxylate has a molecular weight of 326.51 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxocyclohept-3-ene-1-carboxylate is sourced from PubChem (CID 164682180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).