ethyl (6R,7R)-2,2-dimethyl-7-(2-phenylethyl)-6,7-dihydro-3H-oxasilepine-6-carboxylate

C18H26O3Si — CID 101030948

IUPACethyl (6R,7R)-2,2-dimethyl-7-(2-phenylethyl)-6,7-dihydro-3H-oxasilepine-6-carboxylate
SMILESCCOC(=O)[C@@H]1C=CC[Si](C)(C)O[C@@H]1CCc1ccccc1
InChIInChI=1S/C18H26O3Si/c1-4-20-18(19)16-11-8-14-22(2,3)21-17(16)13-12-15-9-6-5-7-10-15/h5-11,16-17H,4,12-14H2,1-3H3/t16-,17-/m1/s1
InChIKeyBHVJMNISHQEOPP-IAGOWNOFSA-N
MW318.49 g/mol
LogP3.96
Rot. Bonds5

About ethyl (6R,7R)-2,2-dimethyl-7-(2-phenylethyl)-6,7-dihydro-3H-oxasilepine-6-carboxylate

ethyl (6R,7R)-2,2-dimethyl-7-(2-phenylethyl)-6,7-dihydro-3H-oxasilepine-6-carboxylate (PubChem CID 101030948) has the molecular formula C18H26O3Si and a molecular weight of 318.49 g/mol. Its IUPAC name is ethyl (6R,7R)-2,2-dimethyl-7-(2-phenylethyl)-6,7-dihydro-3H-oxasilepine-6-carboxylate.

Molecular Properties

Compound Nameethyl (6R,7R)-2,2-dimethyl-7-(2-phenylethyl)-6,7-dihydro-3H-oxasilepine-6-carboxylate
PubChem CID101030948
Molecular FormulaC18H26O3Si
Molecular Weight318.49 g/mol
Exact Mass318.17
IUPAC Nameethyl (6R,7R)-2,2-dimethyl-7-(2-phenylethyl)-6,7-dihydro-3H-oxasilepine-6-carboxylate
SMILESCCOC(=O)[C@@H]1C=CC[Si](C)(C)O[C@@H]1CCc1ccccc1
InChIInChI=1S/C18H26O3Si/c1-4-20-18(19)16-11-8-14-22(2,3)21-17(16)13-12-15-9-6-5-7-10-15/h5-11,16-17H,4,12-14H2,1-3H3/t16-,17-/m1/s1
InChIKeyBHVJMNISHQEOPP-IAGOWNOFSA-N
XLogP3.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (6R,7R)-2,2-dimethyl-7-(2-phenylethyl)-6,7-dihydro-3H-oxasilepine-6-carboxylate?
The IUPAC name of ethyl (6R,7R)-2,2-dimethyl-7-(2-phenylethyl)-6,7-dihydro-3H-oxasilepine-6-carboxylate (CID 101030948) is ethyl (6R,7R)-2,2-dimethyl-7-(2-phenylethyl)-6,7-dihydro-3H-oxasilepine-6-carboxylate.
What is the SMILES notation for ethyl (6R,7R)-2,2-dimethyl-7-(2-phenylethyl)-6,7-dihydro-3H-oxasilepine-6-carboxylate?
The canonical SMILES for ethyl (6R,7R)-2,2-dimethyl-7-(2-phenylethyl)-6,7-dihydro-3H-oxasilepine-6-carboxylate is CCOC(=O)[C@@H]1C=CC[Si](C)(C)O[C@@H]1CCc1ccccc1.
What is the InChIKey of ethyl (6R,7R)-2,2-dimethyl-7-(2-phenylethyl)-6,7-dihydro-3H-oxasilepine-6-carboxylate?
The InChIKey is BHVJMNISHQEOPP-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H26O3Si/c1-4-20-18(19)16-11-8-14-22(2,3)21-17(16)13-12-15-9-6-5-7-10-15/h5-11,16-17H,4,12-14H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of ethyl (6R,7R)-2,2-dimethyl-7-(2-phenylethyl)-6,7-dihydro-3H-oxasilepine-6-carboxylate?
ethyl (6R,7R)-2,2-dimethyl-7-(2-phenylethyl)-6,7-dihydro-3H-oxasilepine-6-carboxylate has a molecular weight of 318.49 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R,7R)-2,2-dimethyl-7-(2-phenylethyl)-6,7-dihydro-3H-oxasilepine-6-carboxylate is sourced from PubChem (CID 101030948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).