(2E,5S,9S,11E,13R,14S)-11-fluoro-7,7,13,14,18,20-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione

C24H29FO5 — CID 71100355

IUPAC(2E,5S,9S,11E,13R,14S)-11-fluoro-7,7,13,14,18,20-hexamethyl-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/C[C@@H]1OC(C)(C)O[C@@H]1C(=O)/C(F)=C\[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C24H29FO5/c1-13-10-15(3)20-17(11-13)8-7-9-19-22(30-24(5,6)29-19)21(26)18(25)12-14(2)16(4)28-23(20)27/h7-8,10-12,14,16,19,22H,9H2,1-6H3/b8-7+,18-12+/t14-,16+,19+,22+/m1/s1
InChIKeyZINHLLWQQFCFHD-GDFLGNLDSA-N
MW416.49 g/mol
LogP4.84
Rot. Bonds

About (2E,5S,9S,11E,13R,14S)-11-fluoro-7,7,13,14,18,20-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione

(2E,5S,9S,11E,13R,14S)-11-fluoro-7,7,13,14,18,20-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione (PubChem CID 71100355) has the molecular formula C24H29FO5 and a molecular weight of 416.49 g/mol. Its IUPAC name is (2E,5S,9S,11E,13R,14S)-11-fluoro-7,7,13,14,18,20-hexamethyl-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,5S,9S,11E,13R,14S)-11-fluoro-7,7,13,14,18,20-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione
PubChem CID71100355
Molecular FormulaC24H29FO5
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name(2E,5S,9S,11E,13R,14S)-11-fluoro-7,7,13,14,18,20-hexamethyl-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/C[C@@H]1OC(C)(C)O[C@@H]1C(=O)/C(F)=C\[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C24H29FO5/c1-13-10-15(3)20-17(11-13)8-7-9-19-22(30-24(5,6)29-19)21(26)18(25)12-14(2)16(4)28-23(20)27/h7-8,10-12,14,16,19,22H,9H2,1-6H3/b8-7+,18-12+/t14-,16+,19+,22+/m1/s1
InChIKeyZINHLLWQQFCFHD-GDFLGNLDSA-N
XLogP4.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze (2E,5S,9S,11E,13R,14S)-11-fluoro-7,7,13,14,18,20-hexamethyl-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,5S,9S,11E,13R,14S)-11-fluoro-7,7,13,14,18,20-hexamethyl-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,5S,9S,11E,13R,14S)-11-fluoro-7,7,13,14,18,20-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione (CID 71100355) is (2E,5S,9S,11E,13R,14S)-11-fluoro-7,7,13,14,18,20-hexamethyl-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,5S,9S,11E,13R,14S)-11-fluoro-7,7,13,14,18,20-hexamethyl-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,5S,9S,11E,13R,14S)-11-fluoro-7,7,13,14,18,20-hexamethyl-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/C[C@@H]1OC(C)(C)O[C@@H]1C(=O)/C(F)=C\[C@@H](C)[C@H](C)OC2=O.
What is the InChIKey of (2E,5S,9S,11E,13R,14S)-11-fluoro-7,7,13,14,18,20-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione?
The InChIKey is ZINHLLWQQFCFHD-GDFLGNLDSA-N. The full InChI is InChI=1S/C24H29FO5/c1-13-10-15(3)20-17(11-13)8-7-9-19-22(30-24(5,6)29-19)21(26)18(25)12-14(2)16(4)28-23(20)27/h7-8,10-12,14,16,19,22H,9H2,1-6H3/b8-7+,18-12+/t14-,16+,19+,22+/m1/s1.
What are the key properties of (2E,5S,9S,11E,13R,14S)-11-fluoro-7,7,13,14,18,20-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione?
(2E,5S,9S,11E,13R,14S)-11-fluoro-7,7,13,14,18,20-hexamethyl-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 416.49 g/mol, XLogP of 4.84, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S,9S,11E,13R,14S)-11-fluoro-7,7,13,14,18,20-hexamethyl-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 71100355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).