(2E,11Z)-7,7,14,18,20-pentamethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione

C24H27F3O5 — CID 58304862

IUPAC(2E,11Z)-7,7,14,18,20-pentamethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione
SMILESCc1cc(C)c2c(c1)/C=C/CC1OC(C)(C)OC1C(=O)/C=C\C(C(F)(F)F)C(C)OC2=O
InChIInChI=1S/C24H27F3O5/c1-13-11-14(2)20-16(12-13)7-6-8-19-21(32-23(4,5)31-19)18(28)10-9-17(24(25,26)27)15(3)30-22(20)29/h6-7,9-12,15,17,19,21H,8H2,1-5H3/b7-6+,10-9-
InChIKeyJRLLAXDAEBSWNN-KQHSAVHASA-N
MW452.47 g/mol
LogP5.09
Rot. Bonds

About (2E,11Z)-7,7,14,18,20-pentamethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione

(2E,11Z)-7,7,14,18,20-pentamethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione (PubChem CID 58304862) has the molecular formula C24H27F3O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is (2E,11Z)-7,7,14,18,20-pentamethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione.

Molecular Properties

Compound Name(2E,11Z)-7,7,14,18,20-pentamethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione
PubChem CID58304862
Molecular FormulaC24H27F3O5
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name(2E,11Z)-7,7,14,18,20-pentamethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione
SMILESCc1cc(C)c2c(c1)/C=C/CC1OC(C)(C)OC1C(=O)/C=C\C(C(F)(F)F)C(C)OC2=O
InChIInChI=1S/C24H27F3O5/c1-13-11-14(2)20-16(12-13)7-6-8-19-21(32-23(4,5)31-19)18(28)10-9-17(24(25,26)27)15(3)30-22(20)29/h6-7,9-12,15,17,19,21H,8H2,1-5H3/b7-6+,10-9-
InChIKeyJRLLAXDAEBSWNN-KQHSAVHASA-N
XLogP5.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2E,11Z)-7,7,14,18,20-pentamethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,11Z)-7,7,14,18,20-pentamethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione?
The IUPAC name of (2E,11Z)-7,7,14,18,20-pentamethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione (CID 58304862) is (2E,11Z)-7,7,14,18,20-pentamethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione.
What is the SMILES notation for (2E,11Z)-7,7,14,18,20-pentamethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione?
The canonical SMILES for (2E,11Z)-7,7,14,18,20-pentamethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione is Cc1cc(C)c2c(c1)/C=C/CC1OC(C)(C)OC1C(=O)/C=C\C(C(F)(F)F)C(C)OC2=O.
What is the InChIKey of (2E,11Z)-7,7,14,18,20-pentamethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione?
The InChIKey is JRLLAXDAEBSWNN-KQHSAVHASA-N. The full InChI is InChI=1S/C24H27F3O5/c1-13-11-14(2)20-16(12-13)7-6-8-19-21(32-23(4,5)31-19)18(28)10-9-17(24(25,26)27)15(3)30-22(20)29/h6-7,9-12,15,17,19,21H,8H2,1-5H3/b7-6+,10-9-.
What are the key properties of (2E,11Z)-7,7,14,18,20-pentamethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione?
(2E,11Z)-7,7,14,18,20-pentamethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione has a molecular weight of 452.47 g/mol, XLogP of 5.09, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,11Z)-7,7,14,18,20-pentamethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione is sourced from PubChem (CID 58304862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).