[5,5-difluoro-6-methyl-6-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl] acetate

C20H23F5O4 — CID 59310372

IUPAC[5,5-difluoro-6-methyl-6-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl] acetate
SMILESCC(=O)OC1(C(F)(F)F)OCOC(C)(C2CC3CC2C2C4C=CC(C4)C32)C1(F)F
InChIInChI=1S/C20H23F5O4/c1-9(26)29-19(20(23,24)25)18(21,22)17(2,27-8-28-19)14-7-12-6-13(14)16-11-4-3-10(5-11)15(12)16/h3-4,10-16H,5-8H2,1-2H3
InChIKeyHGZXCSRFQFFZMV-UHFFFAOYSA-N
MW422.39 g/mol
LogP4.30
Rot. Bonds2

About [5,5-difluoro-6-methyl-6-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl] acetate

[5,5-difluoro-6-methyl-6-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl] acetate (PubChem CID 59310372) has the molecular formula C20H23F5O4 and a molecular weight of 422.39 g/mol. Its IUPAC name is [5,5-difluoro-6-methyl-6-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl] acetate.

Molecular Properties

Compound Name[5,5-difluoro-6-methyl-6-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl] acetate
PubChem CID59310372
Molecular FormulaC20H23F5O4
Molecular Weight422.39 g/mol
Exact Mass422.15
IUPAC Name[5,5-difluoro-6-methyl-6-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl] acetate
SMILESCC(=O)OC1(C(F)(F)F)OCOC(C)(C2CC3CC2C2C4C=CC(C4)C32)C1(F)F
InChIInChI=1S/C20H23F5O4/c1-9(26)29-19(20(23,24)25)18(21,22)17(2,27-8-28-19)14-7-12-6-13(14)16-11-4-3-10(5-11)15(12)16/h3-4,10-16H,5-8H2,1-2H3
InChIKeyHGZXCSRFQFFZMV-UHFFFAOYSA-N
XLogP4.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5,5-difluoro-6-methyl-6-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5,5-difluoro-6-methyl-6-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl] acetate?
The IUPAC name of [5,5-difluoro-6-methyl-6-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl] acetate (CID 59310372) is [5,5-difluoro-6-methyl-6-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl] acetate.
What is the SMILES notation for [5,5-difluoro-6-methyl-6-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl] acetate?
The canonical SMILES for [5,5-difluoro-6-methyl-6-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl] acetate is CC(=O)OC1(C(F)(F)F)OCOC(C)(C2CC3CC2C2C4C=CC(C4)C32)C1(F)F.
What is the InChIKey of [5,5-difluoro-6-methyl-6-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl] acetate?
The InChIKey is HGZXCSRFQFFZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F5O4/c1-9(26)29-19(20(23,24)25)18(21,22)17(2,27-8-28-19)14-7-12-6-13(14)16-11-4-3-10(5-11)15(12)16/h3-4,10-16H,5-8H2,1-2H3.
What are the key properties of [5,5-difluoro-6-methyl-6-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl] acetate?
[5,5-difluoro-6-methyl-6-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl] acetate has a molecular weight of 422.39 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-difluoro-6-methyl-6-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl] acetate is sourced from PubChem (CID 59310372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).