dimethyl 1-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate

C21H18O4 — CID 623667

IUPACdimethyl 1-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C)c3ccccc3C1c1ccccc12
InChIInChI=1S/C21H18O4/c1-21-14-10-6-4-8-12(14)16(13-9-5-7-11-15(13)21)17(19(22)24-2)18(21)20(23)25-3/h4-11,16H,1-3H3
InChIKeyVUPJQGOQUCLOOM-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.09
Rot. Bonds2

About dimethyl 1-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate

dimethyl 1-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate (PubChem CID 623667) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is dimethyl 1-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate
PubChem CID623667
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Namedimethyl 1-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C)c3ccccc3C1c1ccccc12
InChIInChI=1S/C21H18O4/c1-21-14-10-6-4-8-12(14)16(13-9-5-7-11-15(13)21)17(19(22)24-2)18(21)20(23)25-3/h4-11,16H,1-3H3
InChIKeyVUPJQGOQUCLOOM-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl 1-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate with MolForge

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Related Compounds

dimethyl 1-formyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate
CID 12628125
dimethyl 1-(1-iodo-2-methylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate
CID 102062827
dimethyl (1R,8R)-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 98487675
tetramethyl heptacyclo[14.6.2.25,12.02,15.04,13.06,11.017,22]hexacosa-2(15),3,6,8,10,13,17,19,21,23,25-undecaene-23,24,25,26-tetracarboxylate
CID 44725155
dimethyl (1S,8S)-1-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 10040793
methyl 16-carbonochloridoyl-1-(2-methyl-1-phenylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate
CID 11730171
dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 15566984
dimethyl 1-butyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 13448874
trimethyl 11-(4-methoxyphenyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-1,9,10-tricarboxylate
CID 74959554
dimethyl (1S,8S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 10426146
dimethyl 13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,11-dicarboxylate
CID 102242359
methyl 2-(2,2-difluorocyclopropyl)benzoate
CID 121314140

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate?
The IUPAC name of dimethyl 1-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate (CID 623667) is dimethyl 1-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate.
What is the SMILES notation for dimethyl 1-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate?
The canonical SMILES for dimethyl 1-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(C)c3ccccc3C1c1ccccc12.
What is the InChIKey of dimethyl 1-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate?
The InChIKey is VUPJQGOQUCLOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4/c1-21-14-10-6-4-8-12(14)16(13-9-5-7-11-15(13)21)17(19(22)24-2)18(21)20(23)25-3/h4-11,16H,1-3H3.
What are the key properties of dimethyl 1-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate?
dimethyl 1-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate has a molecular weight of 334.37 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate is sourced from PubChem (CID 623667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).