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

C21H16O5 — CID 12628125

IUPACdimethyl 1-formyltetracyclo[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=O)c3ccccc3C1c1ccccc12
InChIInChI=1S/C21H16O5/c1-25-19(23)17-16-12-7-3-5-9-14(12)21(11-22,18(17)20(24)26-2)15-10-6-4-8-13(15)16/h3-11,16H,1-2H3
InChIKeyMNGHBEDUOQKDRY-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.27
Rot. Bonds3

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

dimethyl 1-formyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate (PubChem CID 12628125) has the molecular formula C21H16O5 and a molecular weight of 348.35 g/mol. Its IUPAC name is dimethyl 1-formyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-formyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate
PubChem CID12628125
Molecular FormulaC21H16O5
Molecular Weight348.35 g/mol
Exact Mass348.10
IUPAC Namedimethyl 1-formyltetracyclo[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=O)c3ccccc3C1c1ccccc12
InChIInChI=1S/C21H16O5/c1-25-19(23)17-16-12-7-3-5-9-14(12)21(11-22,18(17)20(24)26-2)15-10-6-4-8-13(15)16/h3-11,16H,1-2H3
InChIKeyMNGHBEDUOQKDRY-UHFFFAOYSA-N
XLogP2.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 1-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate
CID 623667
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
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 (1R,8R)-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 98487675
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
dimethyl 13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,11-dicarboxylate
CID 102242359
dimethyl 4-[2-[bis(trifluoromethyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15209636
methyl (E)-3-[dimethyl(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)silyl]prop-2-enoate
CID 102465210
methyl 2-(2,2-difluorocyclopropyl)benzoate
CID 121314140

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-formyltetracyclo[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-formyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate (CID 12628125) is dimethyl 1-formyltetracyclo[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-formyltetracyclo[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-formyltetracyclo[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=O)c3ccccc3C1c1ccccc12.
What is the InChIKey of dimethyl 1-formyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate?
The InChIKey is MNGHBEDUOQKDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O5/c1-25-19(23)17-16-12-7-3-5-9-14(12)21(11-22,18(17)20(24)26-2)15-10-6-4-8-13(15)16/h3-11,16H,1-2H3.
What are the key properties of dimethyl 1-formyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate?
dimethyl 1-formyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate has a molecular weight of 348.35 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-formyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate is sourced from PubChem (CID 12628125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).