diethyl 4-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-4-ene-1,2-dicarboxylate

C18H29NO7Si — CID 44519073

IUPACdiethyl 4-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1CC=C([Si]23OCCN(CCO2)CCO3)CC1C(=O)OCC
InChIInChI=1S/C18H29NO7Si/c1-3-22-17(20)15-6-5-14(13-16(15)18(21)23-4-2)27-24-10-7-19(8-11-25-27)9-12-26-27/h5,15-16H,3-4,6-13H2,1-2H3
InChIKeyJTTHMPYPNPAFOO-UHFFFAOYSA-N
MW399.52 g/mol
LogP0.92
Rot. Bonds5

About diethyl 4-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-4-ene-1,2-dicarboxylate

diethyl 4-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 44519073) has the molecular formula C18H29NO7Si and a molecular weight of 399.52 g/mol. Its IUPAC name is diethyl 4-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-4-ene-1,2-dicarboxylate
PubChem CID44519073
Molecular FormulaC18H29NO7Si
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Namediethyl 4-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1CC=C([Si]23OCCN(CCO2)CCO3)CC1C(=O)OCC
InChIInChI=1S/C18H29NO7Si/c1-3-22-17(20)15-6-5-14(13-16(15)18(21)23-4-2)27-24-10-7-19(8-11-25-27)9-12-26-27/h5,15-16H,3-4,6-13H2,1-2H3
InChIKeyJTTHMPYPNPAFOO-UHFFFAOYSA-N
XLogP0.92
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of diethyl 4-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-4-ene-1,2-dicarboxylate (CID 44519073) is diethyl 4-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 4-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for diethyl 4-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-4-ene-1,2-dicarboxylate is CCOC(=O)C1CC=C([Si]23OCCN(CCO2)CCO3)CC1C(=O)OCC.
What is the InChIKey of diethyl 4-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is JTTHMPYPNPAFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO7Si/c1-3-22-17(20)15-6-5-14(13-16(15)18(21)23-4-2)27-24-10-7-19(8-11-25-27)9-12-26-27/h5,15-16H,3-4,6-13H2,1-2H3.
What are the key properties of diethyl 4-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-4-ene-1,2-dicarboxylate?
diethyl 4-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 399.52 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 44519073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).