5-(1-adamantyl)-13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8,15-hexaene

C28H29F3O4 — CID 166643313

IUPAC5-(1-adamantyl)-13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8,15-hexaene
SMILESCOC1(OC)OC(C(F)(F)F)=C2Cc3c(ccc4cc(C56CC7CC(CC(C7)C5)C6)ccc34)OC21
InChIInChI=1S/C28H29F3O4/c1-32-28(33-2)25-22(24(35-28)27(29,30)31)11-21-20-5-4-19(10-18(20)3-6-23(21)34-25)26-12-15-7-16(13-26)9-17(8-15)14-26/h3-6,10,15-17,25H,7-9,11-14H2,1-2H3
InChIKeyGDKLDNAENDVOHY-UHFFFAOYSA-N
MW486.53 g/mol
LogP6.40
Rot. Bonds3

About 5-(1-adamantyl)-13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8,15-hexaene

5-(1-adamantyl)-13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8,15-hexaene (PubChem CID 166643313) has the molecular formula C28H29F3O4 and a molecular weight of 486.53 g/mol. Its IUPAC name is 5-(1-adamantyl)-13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8,15-hexaene.

Molecular Properties

Compound Name5-(1-adamantyl)-13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8,15-hexaene
PubChem CID166643313
Molecular FormulaC28H29F3O4
Molecular Weight486.53 g/mol
Exact Mass486.20
IUPAC Name5-(1-adamantyl)-13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8,15-hexaene
SMILESCOC1(OC)OC(C(F)(F)F)=C2Cc3c(ccc4cc(C56CC7CC(CC(C7)C5)C6)ccc34)OC21
InChIInChI=1S/C28H29F3O4/c1-32-28(33-2)25-22(24(35-28)27(29,30)31)11-21-20-5-4-19(10-18(20)3-6-23(21)34-25)26-12-15-7-16(13-26)9-17(8-15)14-26/h3-6,10,15-17,25H,7-9,11-14H2,1-2H3
InChIKeyGDKLDNAENDVOHY-UHFFFAOYSA-N
XLogP6.40
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 56.40
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 5-(1-adamantyl)-13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8,15-hexaene?
The IUPAC name of 5-(1-adamantyl)-13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8,15-hexaene (CID 166643313) is 5-(1-adamantyl)-13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8,15-hexaene.
What is the SMILES notation for 5-(1-adamantyl)-13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8,15-hexaene?
The canonical SMILES for 5-(1-adamantyl)-13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8,15-hexaene is COC1(OC)OC(C(F)(F)F)=C2Cc3c(ccc4cc(C56CC7CC(CC(C7)C5)C6)ccc34)OC21.
What is the InChIKey of 5-(1-adamantyl)-13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8,15-hexaene?
The InChIKey is GDKLDNAENDVOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3O4/c1-32-28(33-2)25-22(24(35-28)27(29,30)31)11-21-20-5-4-19(10-18(20)3-6-23(21)34-25)26-12-15-7-16(13-26)9-17(8-15)14-26/h3-6,10,15-17,25H,7-9,11-14H2,1-2H3.
What are the key properties of 5-(1-adamantyl)-13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8,15-hexaene?
5-(1-adamantyl)-13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8,15-hexaene has a molecular weight of 486.53 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-13,13-dimethoxy-15-(trifluoromethyl)-11,14-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,8,15-hexaene is sourced from PubChem (CID 166643313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).