dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate

C21H20O4 — CID 102099332

IUPACdimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate
SMILESCOC(=O)C12CCCC(C(=O)OC)(c3ccccc31)c1ccccc12
InChIInChI=1S/C21H20O4/c1-24-18(22)20-12-7-13-21(19(23)25-2,16-10-5-3-8-14(16)20)17-11-6-4-9-15(17)20/h3-6,8-11H,7,12-13H2,1-2H3
InChIKeyZFHJPUVKOPGSJI-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.10
Rot. Bonds2

About dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate

dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate (PubChem CID 102099332) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate
PubChem CID102099332
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Namedimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate
SMILESCOC(=O)C12CCCC(C(=O)OC)(c3ccccc31)c1ccccc12
InChIInChI=1S/C21H20O4/c1-24-18(22)20-12-7-13-21(19(23)25-2,16-10-5-3-8-14(16)20)17-11-6-4-9-15(17)20/h3-6,8-11H,7,12-13H2,1-2H3
InChIKeyZFHJPUVKOPGSJI-UHFFFAOYSA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate with MolForge

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Related Compounds

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CID 75487964
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methyl (1R)-1-amino-2,3-dihydroindene-1-carboxylate
CID 67850264
methyl 2-phenylspiro[2.3]hexane-2-carboxylate
CID 134589125
methyl 7-hydroxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 14546673
methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate
CID 112724218
methyl (1S)-2-oxo-1-thiophen-2-ylcyclopentane-1-carboxylate
CID 134967494
methyl 1-(1,3-benzoxazol-2-yl)cyclobutane-1-carboxylate
CID 116999937
methyl 1'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylate
CID 122463415
methyl 1-[(2-bromophenyl)methylcarbamoyl]cyclobutane-1-carboxylate
CID 115184298
ethyl 8b-(methoxyamino)-1,2,3,4-tetrahydrocyclopenta[a]indene-3a-carboxylate
CID 10880345
methyl (1R,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 12699393

Frequently Asked Questions

What is the IUPAC name of dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate?
The IUPAC name of dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate (CID 102099332) is dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate.
What is the SMILES notation for dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate?
The canonical SMILES for dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate is COC(=O)C12CCCC(C(=O)OC)(c3ccccc31)c1ccccc12.
What is the InChIKey of dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate?
The InChIKey is ZFHJPUVKOPGSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-24-18(22)20-12-7-13-21(19(23)25-2,16-10-5-3-8-14(16)20)17-11-6-4-9-15(17)20/h3-6,8-11H,7,12-13H2,1-2H3.
What are the key properties of dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate?
dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate is sourced from PubChem (CID 102099332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).