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

C28H21FO — CID 102001415

IUPAC(1R,8S,9R)-9-fluoro-1,8,9-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESF[C@@]1(c2ccccc2)C[C@]2(c3ccccc3)O[C@@]1(c1ccccc1)c1ccccc12
InChIInChI=1S/C28H21FO/c29-27(22-14-6-2-7-15-22)20-26(21-12-4-1-5-13-21)24-18-10-11-19-25(24)28(27,30-26)23-16-8-3-9-17-23/h1-19H,20H2/t26-,27-,28+/m1/s1
InChIKeyUAIJGHVYGLCWCZ-FCEKVYKBSA-N
MW392.47 g/mol
LogP6.47
Rot. Bonds3

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

(1R,8S,9R)-9-fluoro-1,8,9-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 102001415) has the molecular formula C28H21FO and a molecular weight of 392.47 g/mol. Its IUPAC name is (1R,8S,9R)-9-fluoro-1,8,9-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,8S,9R)-9-fluoro-1,8,9-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID102001415
Molecular FormulaC28H21FO
Molecular Weight392.47 g/mol
Exact Mass392.16
IUPAC Name(1R,8S,9R)-9-fluoro-1,8,9-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESF[C@@]1(c2ccccc2)C[C@]2(c3ccccc3)O[C@@]1(c1ccccc1)c1ccccc12
InChIInChI=1S/C28H21FO/c29-27(22-14-6-2-7-15-22)20-26(21-12-4-1-5-13-21)24-18-10-11-19-25(24)28(27,30-26)23-16-8-3-9-17-23/h1-19H,20H2/t26-,27-,28+/m1/s1
InChIKeyUAIJGHVYGLCWCZ-FCEKVYKBSA-N
XLogP6.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.47
LogP ≤ 56.47
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-1,8,9-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of (1R,8S,9R)-9-fluoro-1,8,9-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 102001415) is (1R,8S,9R)-9-fluoro-1,8,9-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for (1R,8S,9R)-9-fluoro-1,8,9-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for (1R,8S,9R)-9-fluoro-1,8,9-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is F[C@@]1(c2ccccc2)C[C@]2(c3ccccc3)O[C@@]1(c1ccccc1)c1ccccc12.
What is the InChIKey of (1R,8S,9R)-9-fluoro-1,8,9-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is UAIJGHVYGLCWCZ-FCEKVYKBSA-N. The full InChI is InChI=1S/C28H21FO/c29-27(22-14-6-2-7-15-22)20-26(21-12-4-1-5-13-21)24-18-10-11-19-25(24)28(27,30-26)23-16-8-3-9-17-23/h1-19H,20H2/t26-,27-,28+/m1/s1.
What are the key properties of (1R,8S,9R)-9-fluoro-1,8,9-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
(1R,8S,9R)-9-fluoro-1,8,9-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 392.47 g/mol, XLogP of 6.47, 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-1,8,9-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 102001415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).