tetramethyl 1-acetyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate

C20H20O10 — CID 15247598

IUPACtetramethyl 1-acetyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC2=C(C1)C1OC2(C(C)=O)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C20H20O10/c1-8(21)20-12-7-10(17(23)27-3)9(16(22)26-2)6-11(12)15(30-20)13(18(24)28-4)14(20)19(25)29-5/h15H,6-7H2,1-5H3
InChIKeyHVPODSXMQJXZPL-UHFFFAOYSA-N
MW420.37 g/mol
LogP0.10
Rot. Bonds5

About tetramethyl 1-acetyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate

tetramethyl 1-acetyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate (PubChem CID 15247598) has the molecular formula C20H20O10 and a molecular weight of 420.37 g/mol. Its IUPAC name is tetramethyl 1-acetyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 1-acetyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate
PubChem CID15247598
Molecular FormulaC20H20O10
Molecular Weight420.37 g/mol
Exact Mass420.11
IUPAC Nametetramethyl 1-acetyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC2=C(C1)C1OC2(C(C)=O)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C20H20O10/c1-8(21)20-12-7-10(17(23)27-3)9(16(22)26-2)6-11(12)15(30-20)13(18(24)28-4)14(20)19(25)29-5/h15H,6-7H2,1-5H3
InChIKeyHVPODSXMQJXZPL-UHFFFAOYSA-N
XLogP0.10
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetramethyl 1-acetyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate?
The IUPAC name of tetramethyl 1-acetyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate (CID 15247598) is tetramethyl 1-acetyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate.
What is the SMILES notation for tetramethyl 1-acetyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate?
The canonical SMILES for tetramethyl 1-acetyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate is COC(=O)C1=C(C(=O)OC)CC2=C(C1)C1OC2(C(C)=O)C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of tetramethyl 1-acetyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate?
The InChIKey is HVPODSXMQJXZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O10/c1-8(21)20-12-7-10(17(23)27-3)9(16(22)26-2)6-11(12)15(30-20)13(18(24)28-4)14(20)19(25)29-5/h15H,6-7H2,1-5H3.
What are the key properties of tetramethyl 1-acetyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate?
tetramethyl 1-acetyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate has a molecular weight of 420.37 g/mol, XLogP of 0.10, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 1-acetyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate is sourced from PubChem (CID 15247598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).