13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,15-hexaene

C18H15F3O4 — CID 166643285

IUPAC13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,15-hexaene
SMILESCOC1(OC)OC(C(F)(F)F)=C2Cc3c(ccc4ccccc34)OC21
InChIInChI=1S/C18H15F3O4/c1-22-18(23-2)16-13(15(25-18)17(19,20)21)9-12-11-6-4-3-5-10(11)7-8-14(12)24-16/h3-8,16H,9H2,1-2H3
InChIKeyXPPAJMMTRQPSFA-UHFFFAOYSA-N
MW352.31 g/mol
LogP3.94
Rot. Bonds2

About 13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,15-hexaene

13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,15-hexaene (PubChem CID 166643285) has the molecular formula C18H15F3O4 and a molecular weight of 352.31 g/mol. Its IUPAC name is 13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,15-hexaene.

Molecular Properties

Compound Name13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,15-hexaene
PubChem CID166643285
Molecular FormulaC18H15F3O4
Molecular Weight352.31 g/mol
Exact Mass352.09
IUPAC Name13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,15-hexaene
SMILESCOC1(OC)OC(C(F)(F)F)=C2Cc3c(ccc4ccccc34)OC21
InChIInChI=1S/C18H15F3O4/c1-22-18(23-2)16-13(15(25-18)17(19,20)21)9-12-11-6-4-3-5-10(11)7-8-14(12)24-16/h3-8,16H,9H2,1-2H3
InChIKeyXPPAJMMTRQPSFA-UHFFFAOYSA-N
XLogP3.94
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,15-hexaene?
The IUPAC name of 13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,15-hexaene (CID 166643285) is 13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,15-hexaene.
What is the SMILES notation for 13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,15-hexaene?
The canonical SMILES for 13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,15-hexaene is COC1(OC)OC(C(F)(F)F)=C2Cc3c(ccc4ccccc34)OC21.
What is the InChIKey of 13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,15-hexaene?
The InChIKey is XPPAJMMTRQPSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O4/c1-22-18(23-2)16-13(15(25-18)17(19,20)21)9-12-11-6-4-3-5-10(11)7-8-14(12)24-16/h3-8,16H,9H2,1-2H3.
What are the key properties of 13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,15-hexaene?
13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,15-hexaene has a molecular weight of 352.31 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,15-hexaene is sourced from PubChem (CID 166643285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).