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

C28H20ClFO — CID 102001412

IUPAC(1R,8S,9S)-9-(4-chlorophenyl)-9-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESF[C@]1(c2ccc(Cl)cc2)C[C@]2(c3ccccc3)O[C@@]1(c1ccccc1)c1ccccc12
InChIInChI=1S/C28H20ClFO/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
InChIKeyRMIOKGWWMIVACO-PKTNWEFCSA-N
MW426.92 g/mol
LogP7.13
Rot. Bonds3

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

(1R,8S,9S)-9-(4-chlorophenyl)-9-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 102001412) has the molecular formula C28H20ClFO and a molecular weight of 426.92 g/mol. Its IUPAC name is (1R,8S,9S)-9-(4-chlorophenyl)-9-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,8S,9S)-9-(4-chlorophenyl)-9-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID102001412
Molecular FormulaC28H20ClFO
Molecular Weight426.92 g/mol
Exact Mass426.12
IUPAC Name(1R,8S,9S)-9-(4-chlorophenyl)-9-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESF[C@]1(c2ccc(Cl)cc2)C[C@]2(c3ccccc3)O[C@@]1(c1ccccc1)c1ccccc12
InChIInChI=1S/C28H20ClFO/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
InChIKeyRMIOKGWWMIVACO-PKTNWEFCSA-N
XLogP7.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.92
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-9-(4-chlorophenyl)-9-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of (1R,8S,9S)-9-(4-chlorophenyl)-9-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 102001412) is (1R,8S,9S)-9-(4-chlorophenyl)-9-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for (1R,8S,9S)-9-(4-chlorophenyl)-9-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for (1R,8S,9S)-9-(4-chlorophenyl)-9-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is F[C@]1(c2ccc(Cl)cc2)C[C@]2(c3ccccc3)O[C@@]1(c1ccccc1)c1ccccc12.
What is the InChIKey of (1R,8S,9S)-9-(4-chlorophenyl)-9-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is RMIOKGWWMIVACO-PKTNWEFCSA-N. The full InChI is InChI=1S/C28H20ClFO/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,9S)-9-(4-chlorophenyl)-9-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
(1R,8S,9S)-9-(4-chlorophenyl)-9-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 426.92 g/mol, XLogP of 7.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-9-(4-chlorophenyl)-9-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 102001412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).