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

C28H20ClFO — CID 10960907

IUPAC(1R,8S,9R)-9-(4-chlorophenyl)-10-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESFC1[C@H](c2ccc(Cl)cc2)[C@@]2(c3ccccc3)O[C@]1(c1ccccc1)c1ccccc12
InChIInChI=1S/C28H20ClFO/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+/m0/s1
InChIKeyHYXWUBVSWPPUMS-KCCLQJLHSA-N
MW426.92 g/mol
LogP6.99
Rot. Bonds3

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

(1R,8S,9R)-9-(4-chlorophenyl)-10-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 10960907) has the molecular formula C28H20ClFO and a molecular weight of 426.92 g/mol. Its IUPAC name is (1R,8S,9R)-9-(4-chlorophenyl)-10-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,8S,9R)-9-(4-chlorophenyl)-10-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID10960907
Molecular FormulaC28H20ClFO
Molecular Weight426.92 g/mol
Exact Mass426.12
IUPAC Name(1R,8S,9R)-9-(4-chlorophenyl)-10-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESFC1[C@H](c2ccc(Cl)cc2)[C@@]2(c3ccccc3)O[C@]1(c1ccccc1)c1ccccc12
InChIInChI=1S/C28H20ClFO/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+/m0/s1
InChIKeyHYXWUBVSWPPUMS-KCCLQJLHSA-N
XLogP6.99
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 ≤ 56.99
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-(4-chlorophenyl)-10-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of (1R,8S,9R)-9-(4-chlorophenyl)-10-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 10960907) is (1R,8S,9R)-9-(4-chlorophenyl)-10-fluoro-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-(4-chlorophenyl)-10-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for (1R,8S,9R)-9-(4-chlorophenyl)-10-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is FC1[C@H](c2ccc(Cl)cc2)[C@@]2(c3ccccc3)O[C@]1(c1ccccc1)c1ccccc12.
What is the InChIKey of (1R,8S,9R)-9-(4-chlorophenyl)-10-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is HYXWUBVSWPPUMS-KCCLQJLHSA-N. The full InChI is InChI=1S/C28H20ClFO/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+/m0/s1.
What are the key properties of (1R,8S,9R)-9-(4-chlorophenyl)-10-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
(1R,8S,9R)-9-(4-chlorophenyl)-10-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 6.99, 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-(4-chlorophenyl)-10-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 10960907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).