dimethyl (1R,2R,5R,9S)-12-(dicyanomethylidene)-8,8-dimethyltetracyclo[7.3.2.12,5.02,7]pentadeca-3,6,10,13-tetraene-3,4-dicarboxylate

C24H22N2O4 — CID 10341045

IUPACdimethyl (1R,2R,5R,9S)-12-(dicyanomethylidene)-8,8-dimethyltetracyclo[7.3.2.12,5.02,7]pentadeca-3,6,10,13-tetraene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]23C[C@@H]1C=C2C(C)(C)[C@@H]1C=CC(=C(C#N)C#N)[C@H]3C=C1
InChIInChI=1S/C24H22N2O4/c1-23(2)15-5-7-16(14(11-25)12-26)17(8-6-15)24-10-13(9-18(23)24)19(21(27)29-3)20(24)22(28)30-4/h5-9,13,15,17H,10H2,1-4H3/t13-,15+,17+,24+/m0/s1
InChIKeyVIOBPLPMSMQYDV-URMSHRHKSA-N
MW402.45 g/mol
LogP3.32
Rot. Bonds2

About dimethyl (1R,2R,5R,9S)-12-(dicyanomethylidene)-8,8-dimethyltetracyclo[7.3.2.12,5.02,7]pentadeca-3,6,10,13-tetraene-3,4-dicarboxylate

dimethyl (1R,2R,5R,9S)-12-(dicyanomethylidene)-8,8-dimethyltetracyclo[7.3.2.12,5.02,7]pentadeca-3,6,10,13-tetraene-3,4-dicarboxylate (PubChem CID 10341045) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is dimethyl (1R,2R,5R,9S)-12-(dicyanomethylidene)-8,8-dimethyltetracyclo[7.3.2.12,5.02,7]pentadeca-3,6,10,13-tetraene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,5R,9S)-12-(dicyanomethylidene)-8,8-dimethyltetracyclo[7.3.2.12,5.02,7]pentadeca-3,6,10,13-tetraene-3,4-dicarboxylate
PubChem CID10341045
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Namedimethyl (1R,2R,5R,9S)-12-(dicyanomethylidene)-8,8-dimethyltetracyclo[7.3.2.12,5.02,7]pentadeca-3,6,10,13-tetraene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]23C[C@@H]1C=C2C(C)(C)[C@@H]1C=CC(=C(C#N)C#N)[C@H]3C=C1
InChIInChI=1S/C24H22N2O4/c1-23(2)15-5-7-16(14(11-25)12-26)17(8-6-15)24-10-13(9-18(23)24)19(21(27)29-3)20(24)22(28)30-4/h5-9,13,15,17H,10H2,1-4H3/t13-,15+,17+,24+/m0/s1
InChIKeyVIOBPLPMSMQYDV-URMSHRHKSA-N
XLogP3.32
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (1R,2R,5R,9S)-12-(dicyanomethylidene)-8,8-dimethyltetracyclo[7.3.2.12,5.02,7]pentadeca-3,6,10,13-tetraene-3,4-dicarboxylate with MolForge

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Related Compounds

dimethyl (1R,4R)-1-[(1R,4S)-2,3-bis(methoxycarbonyl)-1-bicyclo[2.2.1]hepta-2,5-dienyl]bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 98556602
dimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate
CID 596148
methyl 5-cyano-3,3-dimethylpyrazole-4-carboxylate
CID 13098642
dimethyl (1'R,4'R)-1'-methylspiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2',3'-dicarboxylate
CID 14965914
dimethyl (1S,4R)-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11681124
tetramethyl (1S,2R,3S,4R,7S,8S,9R,10R)-1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
CID 71658181
methyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
CID 10965493
dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate
CID 15577366
methyl (1S,4S)-6-chloro-6-cyano-1-methylbicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 10633754
methyl 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylate
CID 88732118
dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11823946
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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,5R,9S)-12-(dicyanomethylidene)-8,8-dimethyltetracyclo[7.3.2.12,5.02,7]pentadeca-3,6,10,13-tetraene-3,4-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,5R,9S)-12-(dicyanomethylidene)-8,8-dimethyltetracyclo[7.3.2.12,5.02,7]pentadeca-3,6,10,13-tetraene-3,4-dicarboxylate (CID 10341045) is dimethyl (1R,2R,5R,9S)-12-(dicyanomethylidene)-8,8-dimethyltetracyclo[7.3.2.12,5.02,7]pentadeca-3,6,10,13-tetraene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,5R,9S)-12-(dicyanomethylidene)-8,8-dimethyltetracyclo[7.3.2.12,5.02,7]pentadeca-3,6,10,13-tetraene-3,4-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,5R,9S)-12-(dicyanomethylidene)-8,8-dimethyltetracyclo[7.3.2.12,5.02,7]pentadeca-3,6,10,13-tetraene-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@]23C[C@@H]1C=C2C(C)(C)[C@@H]1C=CC(=C(C#N)C#N)[C@H]3C=C1.
What is the InChIKey of dimethyl (1R,2R,5R,9S)-12-(dicyanomethylidene)-8,8-dimethyltetracyclo[7.3.2.12,5.02,7]pentadeca-3,6,10,13-tetraene-3,4-dicarboxylate?
The InChIKey is VIOBPLPMSMQYDV-URMSHRHKSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-23(2)15-5-7-16(14(11-25)12-26)17(8-6-15)24-10-13(9-18(23)24)19(21(27)29-3)20(24)22(28)30-4/h5-9,13,15,17H,10H2,1-4H3/t13-,15+,17+,24+/m0/s1.
What are the key properties of dimethyl (1R,2R,5R,9S)-12-(dicyanomethylidene)-8,8-dimethyltetracyclo[7.3.2.12,5.02,7]pentadeca-3,6,10,13-tetraene-3,4-dicarboxylate?
dimethyl (1R,2R,5R,9S)-12-(dicyanomethylidene)-8,8-dimethyltetracyclo[7.3.2.12,5.02,7]pentadeca-3,6,10,13-tetraene-3,4-dicarboxylate has a molecular weight of 402.45 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,5R,9S)-12-(dicyanomethylidene)-8,8-dimethyltetracyclo[7.3.2.12,5.02,7]pentadeca-3,6,10,13-tetraene-3,4-dicarboxylate is sourced from PubChem (CID 10341045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).