methyl 12-methyl-10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9-carboxylate

C27H28O2 — CID 15372334

IUPACmethyl 12-methyl-10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9-carboxylate
SMILESCOC(=O)C12C(c3ccccc3)=C(c3ccccc3)C3(C)C4CCC3C1CCC42
InChIInChI=1S/C27H28O2/c1-26-19-13-14-20(26)22-16-15-21(19)27(22,25(28)29-2)24(18-11-7-4-8-12-18)23(26)17-9-5-3-6-10-17/h3-12,19-22H,13-16H2,1-2H3
InChIKeyWQYOVSAQXJQASQ-UHFFFAOYSA-N
MW384.52 g/mol
LogP5.84
Rot. Bonds3

About methyl 12-methyl-10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9-carboxylate

methyl 12-methyl-10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9-carboxylate (PubChem CID 15372334) has the molecular formula C27H28O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is methyl 12-methyl-10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl 12-methyl-10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9-carboxylate
PubChem CID15372334
Molecular FormulaC27H28O2
Molecular Weight384.52 g/mol
Exact Mass384.21
IUPAC Namemethyl 12-methyl-10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9-carboxylate
SMILESCOC(=O)C12C(c3ccccc3)=C(c3ccccc3)C3(C)C4CCC3C1CCC42
InChIInChI=1S/C27H28O2/c1-26-19-13-14-20(26)22-16-15-21(19)27(22,25(28)29-2)24(18-11-7-4-8-12-18)23(26)17-9-5-3-6-10-17/h3-12,19-22H,13-16H2,1-2H3
InChIKeyWQYOVSAQXJQASQ-UHFFFAOYSA-N
XLogP5.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 12-methyl-10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 12-methyl-10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9-carboxylate?
The IUPAC name of methyl 12-methyl-10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9-carboxylate (CID 15372334) is methyl 12-methyl-10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9-carboxylate.
What is the SMILES notation for methyl 12-methyl-10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9-carboxylate?
The canonical SMILES for methyl 12-methyl-10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9-carboxylate is COC(=O)C12C(c3ccccc3)=C(c3ccccc3)C3(C)C4CCC3C1CCC42.
What is the InChIKey of methyl 12-methyl-10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9-carboxylate?
The InChIKey is WQYOVSAQXJQASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O2/c1-26-19-13-14-20(26)22-16-15-21(19)27(22,25(28)29-2)24(18-11-7-4-8-12-18)23(26)17-9-5-3-6-10-17/h3-12,19-22H,13-16H2,1-2H3.
What are the key properties of methyl 12-methyl-10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9-carboxylate?
methyl 12-methyl-10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9-carboxylate has a molecular weight of 384.52 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-methyl-10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9-carboxylate is sourced from PubChem (CID 15372334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).