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

C29H23FO — CID 134934266

IUPAC(1R,8S,9R)-9-fluoro-9-(2-methylphenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCc1ccccc1[C@]1(F)C[C@]2(c3ccccc3)O[C@@]1(c1ccccc1)c1ccccc12
InChIInChI=1S/C29H23FO/c1-21-12-8-9-17-24(21)28(30)20-27(22-13-4-2-5-14-22)25-18-10-11-19-26(25)29(28,31-27)23-15-6-3-7-16-23/h2-19H,20H2,1H3/t27-,28-,29+/m1/s1
InChIKeyCJYVDHMMNRWMBH-NLDZOOGBSA-N
MW406.50 g/mol
LogP6.78
Rot. Bonds3

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

(1R,8S,9R)-9-fluoro-9-(2-methylphenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 134934266) has the molecular formula C29H23FO and a molecular weight of 406.50 g/mol. Its IUPAC name is (1R,8S,9R)-9-fluoro-9-(2-methylphenyl)-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-(2-methylphenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID134934266
Molecular FormulaC29H23FO
Molecular Weight406.50 g/mol
Exact Mass406.17
IUPAC Name(1R,8S,9R)-9-fluoro-9-(2-methylphenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCc1ccccc1[C@]1(F)C[C@]2(c3ccccc3)O[C@@]1(c1ccccc1)c1ccccc12
InChIInChI=1S/C29H23FO/c1-21-12-8-9-17-24(21)28(30)20-27(22-13-4-2-5-14-22)25-18-10-11-19-26(25)29(28,31-27)23-15-6-3-7-16-23/h2-19H,20H2,1H3/t27-,28-,29+/m1/s1
InChIKeyCJYVDHMMNRWMBH-NLDZOOGBSA-N
XLogP6.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.50
LogP ≤ 56.78
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-(2-methylphenyl)-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-(2-methylphenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 134934266) is (1R,8S,9R)-9-fluoro-9-(2-methylphenyl)-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-(2-methylphenyl)-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-(2-methylphenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is Cc1ccccc1[C@]1(F)C[C@]2(c3ccccc3)O[C@@]1(c1ccccc1)c1ccccc12.
What is the InChIKey of (1R,8S,9R)-9-fluoro-9-(2-methylphenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is CJYVDHMMNRWMBH-NLDZOOGBSA-N. The full InChI is InChI=1S/C29H23FO/c1-21-12-8-9-17-24(21)28(30)20-27(22-13-4-2-5-14-22)25-18-10-11-19-26(25)29(28,31-27)23-15-6-3-7-16-23/h2-19H,20H2,1H3/t27-,28-,29+/m1/s1.
What are the key properties of (1R,8S,9R)-9-fluoro-9-(2-methylphenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
(1R,8S,9R)-9-fluoro-9-(2-methylphenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 406.50 g/mol, XLogP of 6.78, 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-(2-methylphenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 134934266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).