dimethyl 13,15-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate

C20H18Br2O4 — CID 13268495

IUPACdimethyl 13,15-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate
SMILESCOC(=O)c1cc2c(Br)cc1CCc1cc(C(=O)OC)c(cc1Br)CC2
InChIInChI=1S/C20H18Br2O4/c1-25-19(23)15-7-13-6-4-12-10-18(22)14(8-16(12)20(24)26-2)5-3-11(15)9-17(13)21/h7-10H,3-6H2,1-2H3
InChIKeyPPQZKWLTPICKHT-UHFFFAOYSA-N
MW482.17 g/mol
LogP4.67
Rot. Bonds2

About dimethyl 13,15-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate

dimethyl 13,15-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate (PubChem CID 13268495) has the molecular formula C20H18Br2O4 and a molecular weight of 482.17 g/mol. Its IUPAC name is dimethyl 13,15-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl 13,15-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate
PubChem CID13268495
Molecular FormulaC20H18Br2O4
Molecular Weight482.17 g/mol
Exact Mass479.96
IUPAC Namedimethyl 13,15-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate
SMILESCOC(=O)c1cc2c(Br)cc1CCc1cc(C(=O)OC)c(cc1Br)CC2
InChIInChI=1S/C20H18Br2O4/c1-25-19(23)15-7-13-6-4-12-10-18(22)14(8-16(12)20(24)26-2)5-3-11(15)9-17(13)21/h7-10H,3-6H2,1-2H3
InChIKeyPPQZKWLTPICKHT-UHFFFAOYSA-N
XLogP4.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.17
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 13,15-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate?
The IUPAC name of dimethyl 13,15-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate (CID 13268495) is dimethyl 13,15-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate.
What is the SMILES notation for dimethyl 13,15-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate?
The canonical SMILES for dimethyl 13,15-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate is COC(=O)c1cc2c(Br)cc1CCc1cc(C(=O)OC)c(cc1Br)CC2.
What is the InChIKey of dimethyl 13,15-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate?
The InChIKey is PPQZKWLTPICKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2O4/c1-25-19(23)15-7-13-6-4-12-10-18(22)14(8-16(12)20(24)26-2)5-3-11(15)9-17(13)21/h7-10H,3-6H2,1-2H3.
What are the key properties of dimethyl 13,15-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate?
dimethyl 13,15-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate has a molecular weight of 482.17 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 13,15-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate is sourced from PubChem (CID 13268495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).