ethyl 8-(2-ethoxy-2-oxoethoxy)-10-formyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene-3-carboxylate

C20H18O7 — CID 11132387

IUPACethyl 8-(2-ethoxy-2-oxoethoxy)-10-formyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene-3-carboxylate
SMILESCCOC(=O)COc1ccc2c3c(ccc(C=O)c13)OC(C(=O)OCC)=C2
InChIInChI=1S/C20H18O7/c1-3-24-17(22)11-26-14-7-5-12-9-16(20(23)25-4-2)27-15-8-6-13(10-21)19(14)18(12)15/h5-10H,3-4,11H2,1-2H3
InChIKeyOQJUBZWMDUBHFP-UHFFFAOYSA-N
MW370.36 g/mol
LogP2.89
Rot. Bonds7

About ethyl 8-(2-ethoxy-2-oxoethoxy)-10-formyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene-3-carboxylate

ethyl 8-(2-ethoxy-2-oxoethoxy)-10-formyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene-3-carboxylate (PubChem CID 11132387) has the molecular formula C20H18O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is ethyl 8-(2-ethoxy-2-oxoethoxy)-10-formyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-(2-ethoxy-2-oxoethoxy)-10-formyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene-3-carboxylate
PubChem CID11132387
Molecular FormulaC20H18O7
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Nameethyl 8-(2-ethoxy-2-oxoethoxy)-10-formyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene-3-carboxylate
SMILESCCOC(=O)COc1ccc2c3c(ccc(C=O)c13)OC(C(=O)OCC)=C2
InChIInChI=1S/C20H18O7/c1-3-24-17(22)11-26-14-7-5-12-9-16(20(23)25-4-2)27-15-8-6-13(10-21)19(14)18(12)15/h5-10H,3-4,11H2,1-2H3
InChIKeyOQJUBZWMDUBHFP-UHFFFAOYSA-N
XLogP2.89
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 8-(2-ethoxy-2-oxoethoxy)-10-formyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene-3-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 ethyl 8-(2-ethoxy-2-oxoethoxy)-10-formyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene-3-carboxylate?
The IUPAC name of ethyl 8-(2-ethoxy-2-oxoethoxy)-10-formyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene-3-carboxylate (CID 11132387) is ethyl 8-(2-ethoxy-2-oxoethoxy)-10-formyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene-3-carboxylate.
What is the SMILES notation for ethyl 8-(2-ethoxy-2-oxoethoxy)-10-formyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene-3-carboxylate?
The canonical SMILES for ethyl 8-(2-ethoxy-2-oxoethoxy)-10-formyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene-3-carboxylate is CCOC(=O)COc1ccc2c3c(ccc(C=O)c13)OC(C(=O)OCC)=C2.
What is the InChIKey of ethyl 8-(2-ethoxy-2-oxoethoxy)-10-formyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene-3-carboxylate?
The InChIKey is OQJUBZWMDUBHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O7/c1-3-24-17(22)11-26-14-7-5-12-9-16(20(23)25-4-2)27-15-8-6-13(10-21)19(14)18(12)15/h5-10H,3-4,11H2,1-2H3.
What are the key properties of ethyl 8-(2-ethoxy-2-oxoethoxy)-10-formyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene-3-carboxylate?
ethyl 8-(2-ethoxy-2-oxoethoxy)-10-formyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene-3-carboxylate has a molecular weight of 370.36 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(2-ethoxy-2-oxoethoxy)-10-formyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene-3-carboxylate is sourced from PubChem (CID 11132387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).