(2R,6R)-8-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one;methane

C29H32ClF3O2 — CID 143758848

About (2R,6R)-8-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one;methane

(2R,6R)-8-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one;methane (PubChem CID 143758848) has the molecular formula C29H32ClF3O2 and a molecular weight of 505.02 g/mol. Its IUPAC name is (2R,6R)-8-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one;methane.

Molecular Properties

• Compound Name: (2R,6R)-8-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one;methane
• PubChem CID: 143758848
• Molecular Formula: C29H32ClF3O2
• Molecular Weight: 505.02 g/mol
• Exact Mass: 504.20
• IUPAC Name: (2R,6R)-8-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one;methane
• SMILES: C.CCc1cc(C)cc(CC)c1C1=C(C)[C@@H]2C3OC(CC3c3cc(C(F)(F)F)ccc3Cl)[C@@H]2C1=O
• InChI: InChI=1S/C28H28ClF3O2.CH4/c1-5-15-9-13(3)10-16(6-2)24(15)22-14(4)23-25(26(22)33)21-12-19(27(23)34-21)18-11-17(28(30,31)32)7-8-20(18)29;/h7-11,19,21,23,25,27H,5-6,12H2,1-4H3;1H4/t19?,21?,23-,25-,27?;/m0./s1
• InChIKey: PQCJSOWGWNLXHT-IEHOTHFCSA-N
• XLogP: 7.97
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.02
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-8-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one;methane?

The IUPAC name of (2R,6R)-8-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one;methane (CID 143758848) is (2R,6R)-8-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one;methane.

What is the SMILES notation for (2R,6R)-8-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one;methane?

The canonical SMILES for (2R,6R)-8-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one;methane is C.CCc1cc(C)cc(CC)c1C1=C(C)[C@@H]2C3OC(CC3c3cc(C(F)(F)F)ccc3Cl)[C@@H]2C1=O.

What is the InChIKey of (2R,6R)-8-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one;methane?

The InChIKey is PQCJSOWGWNLXHT-IEHOTHFCSA-N. The full InChI is InChI=1S/C28H28ClF3O2.CH4/c1-5-15-9-13(3)10-16(6-2)24(15)22-14(4)23-25(26(22)33)21-12-19(27(23)34-21)18-11-17(28(30,31)32)7-8-20(18)29;/h7-11,19,21,23,25,27H,5-6,12H2,1-4H3;1H4/t19?,21?,23-,25-,27?;/m0./s1.

What are the key properties of (2R,6R)-8-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one;methane?

(2R,6R)-8-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one;methane has a molecular weight of 505.02 g/mol, XLogP of 7.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6R)-8-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one;methane is sourced from PubChem (CID 143758848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).