(2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-8-[3-(trifluoromethyl)phenyl]-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

C27H27F3O3 — CID 143758814

IUPAC(2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-8-[3-(trifluoromethyl)phenyl]-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)[C@@H]2C3OC(CC3c3cccc(C(F)(F)F)c3)[C@@H]2C1=O
InChIInChI=1S/C27H27F3O3/c1-4-14-9-13(3)10-15(5-2)20(14)22-24(31)21-19-12-18(26(33-19)23(21)25(22)32)16-7-6-8-17(11-16)27(28,29)30/h6-11,18-19,21,23,26,32H,4-5,12H2,1-3H3/t18?,19?,21-,23+,26?/m0/s1
InChIKeyKKFKXBXXLIRNJC-AGQBNQGKSA-N
MW456.50 g/mol
LogP6.18
Rot. Bonds4

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

(2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-8-[3-(trifluoromethyl)phenyl]-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 143758814) has the molecular formula C27H27F3O3 and a molecular weight of 456.50 g/mol. Its IUPAC name is (2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-8-[3-(trifluoromethyl)phenyl]-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-8-[3-(trifluoromethyl)phenyl]-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID143758814
Molecular FormulaC27H27F3O3
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Name(2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-8-[3-(trifluoromethyl)phenyl]-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)[C@@H]2C3OC(CC3c3cccc(C(F)(F)F)c3)[C@@H]2C1=O
InChIInChI=1S/C27H27F3O3/c1-4-14-9-13(3)10-15(5-2)20(14)22-24(31)21-19-12-18(26(33-19)23(21)25(22)32)16-7-6-8-17(11-16)27(28,29)30/h6-11,18-19,21,23,26,32H,4-5,12H2,1-3H3/t18?,19?,21-,23+,26?/m0/s1
InChIKeyKKFKXBXXLIRNJC-AGQBNQGKSA-N
XLogP6.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-8-[3-(trifluoromethyl)phenyl]-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-8-[3-(trifluoromethyl)phenyl]-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-8-[3-(trifluoromethyl)phenyl]-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 143758814) is (2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-8-[3-(trifluoromethyl)phenyl]-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-8-[3-(trifluoromethyl)phenyl]-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-8-[3-(trifluoromethyl)phenyl]-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is CCc1cc(C)cc(CC)c1C1=C(O)[C@@H]2C3OC(CC3c3cccc(C(F)(F)F)c3)[C@@H]2C1=O.
What is the InChIKey of (2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-8-[3-(trifluoromethyl)phenyl]-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is KKFKXBXXLIRNJC-AGQBNQGKSA-N. The full InChI is InChI=1S/C27H27F3O3/c1-4-14-9-13(3)10-15(5-2)20(14)22-24(31)21-19-12-18(26(33-19)23(21)25(22)32)16-7-6-8-17(11-16)27(28,29)30/h6-11,18-19,21,23,26,32H,4-5,12H2,1-3H3/t18?,19?,21-,23+,26?/m0/s1.
What are the key properties of (2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-8-[3-(trifluoromethyl)phenyl]-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
(2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-8-[3-(trifluoromethyl)phenyl]-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 456.50 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-8-[3-(trifluoromethyl)phenyl]-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 143758814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).