4,5-dimethoxy-2-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene

C20H24O2 — CID 141194924

IUPAC4,5-dimethoxy-2-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESCOC1=C(OC)C2CC1C1C3CCC(C3)C21c1ccccc1
InChIInChI=1S/C20H24O2/c1-21-18-15-11-16(19(18)22-2)20(13-6-4-3-5-7-13)14-9-8-12(10-14)17(15)20/h3-7,12,14-17H,8-11H2,1-2H3
InChIKeyZTMLVFILRHUYBC-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.12
Rot. Bonds3

About 4,5-dimethoxy-2-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene

4,5-dimethoxy-2-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene (PubChem CID 141194924) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 4,5-dimethoxy-2-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene.

Molecular Properties

Compound Name4,5-dimethoxy-2-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
PubChem CID141194924
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name4,5-dimethoxy-2-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESCOC1=C(OC)C2CC1C1C3CCC(C3)C21c1ccccc1
InChIInChI=1S/C20H24O2/c1-21-18-15-11-16(19(18)22-2)20(13-6-4-3-5-7-13)14-9-8-12(10-14)17(15)20/h3-7,12,14-17H,8-11H2,1-2H3
InChIKeyZTMLVFILRHUYBC-UHFFFAOYSA-N
XLogP4.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The IUPAC name of 4,5-dimethoxy-2-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene (CID 141194924) is 4,5-dimethoxy-2-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene.
What is the SMILES notation for 4,5-dimethoxy-2-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The canonical SMILES for 4,5-dimethoxy-2-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene is COC1=C(OC)C2CC1C1C3CCC(C3)C21c1ccccc1.
What is the InChIKey of 4,5-dimethoxy-2-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The InChIKey is ZTMLVFILRHUYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-21-18-15-11-16(19(18)22-2)20(13-6-4-3-5-7-13)14-9-8-12(10-14)17(15)20/h3-7,12,14-17H,8-11H2,1-2H3.
What are the key properties of 4,5-dimethoxy-2-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
4,5-dimethoxy-2-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene has a molecular weight of 296.41 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene is sourced from PubChem (CID 141194924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).