diethyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,15-dicarboxylate

C22H22O4 — CID 3485889

IUPACdiethyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,15-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C22H22O4/c1-3-25-20(23)22(21(24)26-4-2)13-18-14-9-5-7-11-16(14)19(22)17-12-8-6-10-15(17)18/h5-12,18-19H,3-4,13H2,1-2H3
InChIKeyYWOSXUDEAJOMAE-UHFFFAOYSA-N
MW350.41 g/mol
LogP3.78
Rot. Bonds4

About diethyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,15-dicarboxylate

diethyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,15-dicarboxylate (PubChem CID 3485889) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is diethyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,15-dicarboxylate.

Molecular Properties

Compound Namediethyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,15-dicarboxylate
PubChem CID3485889
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Namediethyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,15-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C22H22O4/c1-3-25-20(23)22(21(24)26-4-2)13-18-14-9-5-7-11-16(14)19(22)17-12-8-6-10-15(17)18/h5-12,18-19H,3-4,13H2,1-2H3
InChIKeyYWOSXUDEAJOMAE-UHFFFAOYSA-N
XLogP3.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,15-dicarboxylate?
The IUPAC name of diethyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,15-dicarboxylate (CID 3485889) is diethyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,15-dicarboxylate.
What is the SMILES notation for diethyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,15-dicarboxylate?
The canonical SMILES for diethyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,15-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of diethyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,15-dicarboxylate?
The InChIKey is YWOSXUDEAJOMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-3-25-20(23)22(21(24)26-4-2)13-18-14-9-5-7-11-16(14)19(22)17-12-8-6-10-15(17)18/h5-12,18-19H,3-4,13H2,1-2H3.
What are the key properties of diethyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,15-dicarboxylate?
diethyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,15-dicarboxylate has a molecular weight of 350.41 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,15-dicarboxylate is sourced from PubChem (CID 3485889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).