diethyl 1-[4,4-bis(ethoxycarbonyl)-2-methylidenecyclopentyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate

C28H32O9 — CID 102275267

IUPACdiethyl 1-[4,4-bis(ethoxycarbonyl)-2-methylidenecyclopentyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)CC1C12OC(C(C(=O)OCC)=C1C(=O)OCC)c1ccccc12
InChIInChI=1S/C28H32O9/c1-6-33-23(29)20-21(24(30)34-7-2)28(18-13-11-10-12-17(18)22(20)37-28)19-15-27(14-16(19)5,25(31)35-8-3)26(32)36-9-4/h10-13,19,22H,5-9,14-15H2,1-4H3
InChIKeyYSXZBWBFJLGPEW-UHFFFAOYSA-N
MW512.56 g/mol
LogP3.47
Rot. Bonds9

About diethyl 1-[4,4-bis(ethoxycarbonyl)-2-methylidenecyclopentyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate

diethyl 1-[4,4-bis(ethoxycarbonyl)-2-methylidenecyclopentyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate (PubChem CID 102275267) has the molecular formula C28H32O9 and a molecular weight of 512.56 g/mol. Its IUPAC name is diethyl 1-[4,4-bis(ethoxycarbonyl)-2-methylidenecyclopentyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[4,4-bis(ethoxycarbonyl)-2-methylidenecyclopentyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
PubChem CID102275267
Molecular FormulaC28H32O9
Molecular Weight512.56 g/mol
Exact Mass512.20
IUPAC Namediethyl 1-[4,4-bis(ethoxycarbonyl)-2-methylidenecyclopentyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)CC1C12OC(C(C(=O)OCC)=C1C(=O)OCC)c1ccccc12
InChIInChI=1S/C28H32O9/c1-6-33-23(29)20-21(24(30)34-7-2)28(18-13-11-10-12-17(18)22(20)37-28)19-15-27(14-16(19)5,25(31)35-8-3)26(32)36-9-4/h10-13,19,22H,5-9,14-15H2,1-4H3
InChIKeyYSXZBWBFJLGPEW-UHFFFAOYSA-N
XLogP3.47
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Tetraethyl 2,2'-(3,7-dioxo-1,3,5,7-tetrahydrobenzo[1,2-c:4,5-c']difuran-1,5-diyl)dimalonate
CID 2868306
Dimethyl 1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 342669
dimethyl (1R,8S)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 10587394
Diethyl 1-methyl-1,3,6,8-tetrahydrocyclopenta[e][2]benzofuran-7,7-dicarboxylate
CID 11267118
Dimethyl 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 12618144
Dimethyl 11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 13031914
Dimethyl 1-deuterio-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 13031915
Dimethyl 1-ethyl-8-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 13221836
Dimethyl 1-butyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 13448874
Dimethyl 1-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 13448875
Dimethyl 1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9,10-dicarboxylate
CID 13448877
Dimethyl 1-(2-methoxy-2-oxoethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 21771452

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[4,4-bis(ethoxycarbonyl)-2-methylidenecyclopentyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The IUPAC name of diethyl 1-[4,4-bis(ethoxycarbonyl)-2-methylidenecyclopentyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate (CID 102275267) is diethyl 1-[4,4-bis(ethoxycarbonyl)-2-methylidenecyclopentyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate.
What is the SMILES notation for diethyl 1-[4,4-bis(ethoxycarbonyl)-2-methylidenecyclopentyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The canonical SMILES for diethyl 1-[4,4-bis(ethoxycarbonyl)-2-methylidenecyclopentyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)CC1C12OC(C(C(=O)OCC)=C1C(=O)OCC)c1ccccc12.
What is the InChIKey of diethyl 1-[4,4-bis(ethoxycarbonyl)-2-methylidenecyclopentyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The InChIKey is YSXZBWBFJLGPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O9/c1-6-33-23(29)20-21(24(30)34-7-2)28(18-13-11-10-12-17(18)22(20)37-28)19-15-27(14-16(19)5,25(31)35-8-3)26(32)36-9-4/h10-13,19,22H,5-9,14-15H2,1-4H3.
What are the key properties of diethyl 1-[4,4-bis(ethoxycarbonyl)-2-methylidenecyclopentyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
diethyl 1-[4,4-bis(ethoxycarbonyl)-2-methylidenecyclopentyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate has a molecular weight of 512.56 g/mol, XLogP of 3.47, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[4,4-bis(ethoxycarbonyl)-2-methylidenecyclopentyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate is sourced from PubChem (CID 102275267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).