(1S,8R,9R,10S)-9-fluoro-10-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C28H20F2O — CID 11058671

IUPAC(1S,8R,9R,10S)-9-fluoro-10-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESFc1ccc([C@@H]2[C@@H](F)[C@]3(c4ccccc4)O[C@@]2(c2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C28H20F2O/c29-22-17-15-19(16-18-22)25-26(30)28(21-11-5-2-6-12-21)24-14-8-7-13-23(24)27(25,31-28)20-9-3-1-4-10-20/h1-18,25-26H/t25-,26-,27+,28-/m1/s1
InChIKeyDIWLHQDVQQRVNS-ZZXHUEHTSA-N
MW410.46 g/mol
LogP6.48
Rot. Bonds3

About (1S,8R,9R,10S)-9-fluoro-10-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene

(1S,8R,9R,10S)-9-fluoro-10-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 11058671) has the molecular formula C28H20F2O and a molecular weight of 410.46 g/mol. Its IUPAC name is (1S,8R,9R,10S)-9-fluoro-10-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,8R,9R,10S)-9-fluoro-10-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID11058671
Molecular FormulaC28H20F2O
Molecular Weight410.46 g/mol
Exact Mass410.15
IUPAC Name(1S,8R,9R,10S)-9-fluoro-10-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESFc1ccc([C@@H]2[C@@H](F)[C@]3(c4ccccc4)O[C@@]2(c2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C28H20F2O/c29-22-17-15-19(16-18-22)25-26(30)28(21-11-5-2-6-12-21)24-14-8-7-13-23(24)27(25,31-28)20-9-3-1-4-10-20/h1-18,25-26H/t25-,26-,27+,28-/m1/s1
InChIKeyDIWLHQDVQQRVNS-ZZXHUEHTSA-N
XLogP6.48
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 ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R,10S)-9-fluoro-10-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of (1S,8R,9R,10S)-9-fluoro-10-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 11058671) is (1S,8R,9R,10S)-9-fluoro-10-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for (1S,8R,9R,10S)-9-fluoro-10-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for (1S,8R,9R,10S)-9-fluoro-10-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is Fc1ccc([C@@H]2[C@@H](F)[C@]3(c4ccccc4)O[C@@]2(c2ccccc2)c2ccccc23)cc1.
What is the InChIKey of (1S,8R,9R,10S)-9-fluoro-10-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is DIWLHQDVQQRVNS-ZZXHUEHTSA-N. The full InChI is InChI=1S/C28H20F2O/c29-22-17-15-19(16-18-22)25-26(30)28(21-11-5-2-6-12-21)24-14-8-7-13-23(24)27(25,31-28)20-9-3-1-4-10-20/h1-18,25-26H/t25-,26-,27+,28-/m1/s1.
What are the key properties of (1S,8R,9R,10S)-9-fluoro-10-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
(1S,8R,9R,10S)-9-fluoro-10-(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 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R,10S)-9-fluoro-10-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 11058671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).