dimethyl tricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9,10-dicarboxylate

C22H24O4 — CID 134982506

IUPACdimethyl tricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9,10-dicarboxylate
SMILESCOC(=O)C1Cc2ccc(cc2)CCc2ccc(cc2)CC1C(=O)OC
InChIInChI=1S/C22H24O4/c1-25-21(23)19-13-17-9-5-15(6-10-17)3-4-16-7-11-18(12-8-16)14-20(19)22(24)26-2/h5-12,19-20H,3-4,13-14H2,1-2H3
InChIKeyVUPWTOKUVFPGDH-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.15
Rot. Bonds2

About dimethyl tricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9,10-dicarboxylate

dimethyl tricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9,10-dicarboxylate (PubChem CID 134982506) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is dimethyl tricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl tricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9,10-dicarboxylate
PubChem CID134982506
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Namedimethyl tricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9,10-dicarboxylate
SMILESCOC(=O)C1Cc2ccc(cc2)CCc2ccc(cc2)CC1C(=O)OC
InChIInChI=1S/C22H24O4/c1-25-21(23)19-13-17-9-5-15(6-10-17)3-4-16-7-11-18(12-8-16)14-20(19)22(24)26-2/h5-12,19-20H,3-4,13-14H2,1-2H3
InChIKeyVUPWTOKUVFPGDH-UHFFFAOYSA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl tricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9,10-dicarboxylate?
The IUPAC name of dimethyl tricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9,10-dicarboxylate (CID 134982506) is dimethyl tricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl tricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9,10-dicarboxylate?
The canonical SMILES for dimethyl tricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9,10-dicarboxylate is COC(=O)C1Cc2ccc(cc2)CCc2ccc(cc2)CC1C(=O)OC.
What is the InChIKey of dimethyl tricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9,10-dicarboxylate?
The InChIKey is VUPWTOKUVFPGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-25-21(23)19-13-17-9-5-15(6-10-17)3-4-16-7-11-18(12-8-16)14-20(19)22(24)26-2/h5-12,19-20H,3-4,13-14H2,1-2H3.
What are the key properties of dimethyl tricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9,10-dicarboxylate?
dimethyl tricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9,10-dicarboxylate has a molecular weight of 352.43 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl tricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9,10-dicarboxylate is sourced from PubChem (CID 134982506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).