dimethyl 10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,12-dicarboxylate

C28H28O4 — CID 11133739

IUPACdimethyl 10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,12-dicarboxylate
SMILESCOC(=O)C12C(c3ccccc3)=C(c3ccccc3)C3(C(=O)OC)C4CCC3C1CCC42
InChIInChI=1S/C28H28O4/c1-31-25(29)27-19-13-14-20(27)22-16-15-21(19)28(22,26(30)32-2)24(18-11-7-4-8-12-18)23(27)17-9-5-3-6-10-17/h3-12,19-22H,13-16H2,1-2H3
InChIKeyIWXBNVQVGQXAGW-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.00
Rot. Bonds4

About dimethyl 10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,12-dicarboxylate

dimethyl 10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,12-dicarboxylate (PubChem CID 11133739) has the molecular formula C28H28O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is dimethyl 10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,12-dicarboxylate.

Molecular Properties

Compound Namedimethyl 10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,12-dicarboxylate
PubChem CID11133739
Molecular FormulaC28H28O4
Molecular Weight428.53 g/mol
Exact Mass428.20
IUPAC Namedimethyl 10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,12-dicarboxylate
SMILESCOC(=O)C12C(c3ccccc3)=C(c3ccccc3)C3(C(=O)OC)C4CCC3C1CCC42
InChIInChI=1S/C28H28O4/c1-31-25(29)27-19-13-14-20(27)22-16-15-21(19)28(22,26(30)32-2)24(18-11-7-4-8-12-18)23(27)17-9-5-3-6-10-17/h3-12,19-22H,13-16H2,1-2H3
InChIKeyIWXBNVQVGQXAGW-UHFFFAOYSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,12-dicarboxylate?
The IUPAC name of dimethyl 10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,12-dicarboxylate (CID 11133739) is dimethyl 10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,12-dicarboxylate.
What is the SMILES notation for dimethyl 10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,12-dicarboxylate?
The canonical SMILES for dimethyl 10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,12-dicarboxylate is COC(=O)C12C(c3ccccc3)=C(c3ccccc3)C3(C(=O)OC)C4CCC3C1CCC42.
What is the InChIKey of dimethyl 10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,12-dicarboxylate?
The InChIKey is IWXBNVQVGQXAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O4/c1-31-25(29)27-19-13-14-20(27)22-16-15-21(19)28(22,26(30)32-2)24(18-11-7-4-8-12-18)23(27)17-9-5-3-6-10-17/h3-12,19-22H,13-16H2,1-2H3.
What are the key properties of dimethyl 10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,12-dicarboxylate?
dimethyl 10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,12-dicarboxylate has a molecular weight of 428.53 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,12-dicarboxylate is sourced from PubChem (CID 11133739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).