tetraethyl 10-oxotetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-triene-5,5,14,14-tetracarboxylate

C27H32O9 — CID 11113849

About tetraethyl 10-oxotetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-triene-5,5,14,14-tetracarboxylate

tetraethyl 10-oxotetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-triene-5,5,14,14-tetracarboxylate (PubChem CID 11113849) has the molecular formula C27H32O9 and a molecular weight of 500.54 g/mol. Its IUPAC name is tetraethyl 10-oxotetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-triene-5,5,14,14-tetracarboxylate.

Molecular Properties

• Compound Name: tetraethyl 10-oxotetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-triene-5,5,14,14-tetracarboxylate
• PubChem CID: 11113849
• Molecular Formula: C27H32O9
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.20
• IUPAC Name: tetraethyl 10-oxotetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-triene-5,5,14,14-tetracarboxylate
• SMILES: CCOC(=O)C1(C(=O)OCC)CC2=CC3C(=O)C=C4CC(C(=O)OCC)(C(=O)OCC)CC43C=C2C1
• InChI: InChI=1S/C27H32O9/c1-5-33-21(29)25(22(30)34-6-2)11-16-9-19-20(28)10-18-14-27(23(31)35-7-3,24(32)36-8-4)15-26(18,19)13-17(16)12-25/h9-10,13,19H,5-8,11-12,14-15H2,1-4H3
• InChIKey: AFDFYDDNGJBDBV-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 122.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetraethyl 10-oxotetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-triene-5,5,14,14-tetracarboxylate?

The IUPAC name of tetraethyl 10-oxotetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-triene-5,5,14,14-tetracarboxylate (CID 11113849) is tetraethyl 10-oxotetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-triene-5,5,14,14-tetracarboxylate.

What is the SMILES notation for tetraethyl 10-oxotetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-triene-5,5,14,14-tetracarboxylate?

The canonical SMILES for tetraethyl 10-oxotetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-triene-5,5,14,14-tetracarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=CC3C(=O)C=C4CC(C(=O)OCC)(C(=O)OCC)CC43C=C2C1.

What is the InChIKey of tetraethyl 10-oxotetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-triene-5,5,14,14-tetracarboxylate?

The InChIKey is AFDFYDDNGJBDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O9/c1-5-33-21(29)25(22(30)34-6-2)11-16-9-19-20(28)10-18-14-27(23(31)35-7-3,24(32)36-8-4)15-26(18,19)13-17(16)12-25/h9-10,13,19H,5-8,11-12,14-15H2,1-4H3.

What are the key properties of tetraethyl 10-oxotetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-triene-5,5,14,14-tetracarboxylate?

tetraethyl 10-oxotetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-triene-5,5,14,14-tetracarboxylate has a molecular weight of 500.54 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tetraethyl 10-oxotetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-triene-5,5,14,14-tetracarboxylate is sourced from PubChem (CID 11113849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).