(1R,8S,9R)-9-fluoro-9-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C28H20F2O — CID 102001417

IUPAC(1R,8S,9R)-9-fluoro-9-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESFc1ccc([C@]2(F)C[C@]3(c4ccccc4)O[C@@]2(c2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C28H20F2O/c29-23-17-15-21(16-18-23)27(30)19-26(20-9-3-1-4-10-20)24-13-7-8-14-25(24)28(27,31-26)22-11-5-2-6-12-22/h1-18H,19H2/t26-,27-,28+/m1/s1
InChIKeyUIDHUDISIFFTPB-FCEKVYKBSA-N
MW410.46 g/mol
LogP6.61
Rot. Bonds3

About (1R,8S,9R)-9-fluoro-9-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene

(1R,8S,9R)-9-fluoro-9-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 102001417) has the molecular formula C28H20F2O and a molecular weight of 410.46 g/mol. Its IUPAC name is (1R,8S,9R)-9-fluoro-9-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,8S,9R)-9-fluoro-9-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID102001417
Molecular FormulaC28H20F2O
Molecular Weight410.46 g/mol
Exact Mass410.15
IUPAC Name(1R,8S,9R)-9-fluoro-9-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESFc1ccc([C@]2(F)C[C@]3(c4ccccc4)O[C@@]2(c2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C28H20F2O/c29-23-17-15-21(16-18-23)27(30)19-26(20-9-3-1-4-10-20)24-13-7-8-14-25(24)28(27,31-26)22-11-5-2-6-12-22/h1-18H,19H2/t26-,27-,28+/m1/s1
InChIKeyUIDHUDISIFFTPB-FCEKVYKBSA-N
XLogP6.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,9R)-9-fluoro-9-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of (1R,8S,9R)-9-fluoro-9-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 102001417) is (1R,8S,9R)-9-fluoro-9-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for (1R,8S,9R)-9-fluoro-9-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for (1R,8S,9R)-9-fluoro-9-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is Fc1ccc([C@]2(F)C[C@]3(c4ccccc4)O[C@@]2(c2ccccc2)c2ccccc23)cc1.
What is the InChIKey of (1R,8S,9R)-9-fluoro-9-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is UIDHUDISIFFTPB-FCEKVYKBSA-N. The full InChI is InChI=1S/C28H20F2O/c29-23-17-15-21(16-18-23)27(30)19-26(20-9-3-1-4-10-20)24-13-7-8-14-25(24)28(27,31-26)22-11-5-2-6-12-22/h1-18H,19H2/t26-,27-,28+/m1/s1.
What are the key properties of (1R,8S,9R)-9-fluoro-9-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
(1R,8S,9R)-9-fluoro-9-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 410.46 g/mol, XLogP of 6.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9R)-9-fluoro-9-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 102001417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).