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

C24H22F3NO3 — CID 143758753

IUPAC(2R,6S)-5-hydroxy-8-[4-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCc1cc(C)c(C2=C(O)[C@@H]3C4OC(CC4c4cc(C(F)(F)F)ccn4)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C24H22F3NO3/c1-10-6-11(2)17(12(3)7-10)19-21(29)18-16-9-14(23(31-16)20(18)22(19)30)15-8-13(4-5-28-15)24(25,26)27/h4-8,14,16,18,20,23,30H,9H2,1-3H3/t14?,16?,18-,20+,23?/m0/s1
InChIKeyUBYDWABHJAGRRT-FULGYVIESA-N
MW429.44 g/mol
LogP5.06
Rot. Bonds2

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

(2R,6S)-5-hydroxy-8-[4-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 143758753) has the molecular formula C24H22F3NO3 and a molecular weight of 429.44 g/mol. Its IUPAC name is (2R,6S)-5-hydroxy-8-[4-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(2R,6S)-5-hydroxy-8-[4-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID143758753
Molecular FormulaC24H22F3NO3
Molecular Weight429.44 g/mol
Exact Mass429.16
IUPAC Name(2R,6S)-5-hydroxy-8-[4-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCc1cc(C)c(C2=C(O)[C@@H]3C4OC(CC4c4cc(C(F)(F)F)ccn4)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C24H22F3NO3/c1-10-6-11(2)17(12(3)7-10)19-21(29)18-16-9-14(23(31-16)20(18)22(19)30)15-8-13(4-5-28-15)24(25,26)27/h4-8,14,16,18,20,23,30H,9H2,1-3H3/t14?,16?,18-,20+,23?/m0/s1
InChIKeyUBYDWABHJAGRRT-FULGYVIESA-N
XLogP5.06
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-5-hydroxy-8-[4-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (2R,6S)-5-hydroxy-8-[4-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 143758753) is (2R,6S)-5-hydroxy-8-[4-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (2R,6S)-5-hydroxy-8-[4-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (2R,6S)-5-hydroxy-8-[4-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is Cc1cc(C)c(C2=C(O)[C@@H]3C4OC(CC4c4cc(C(F)(F)F)ccn4)[C@@H]3C2=O)c(C)c1.
What is the InChIKey of (2R,6S)-5-hydroxy-8-[4-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is UBYDWABHJAGRRT-FULGYVIESA-N. The full InChI is InChI=1S/C24H22F3NO3/c1-10-6-11(2)17(12(3)7-10)19-21(29)18-16-9-14(23(31-16)20(18)22(19)30)15-8-13(4-5-28-15)24(25,26)27/h4-8,14,16,18,20,23,30H,9H2,1-3H3/t14?,16?,18-,20+,23?/m0/s1.
What are the key properties of (2R,6S)-5-hydroxy-8-[4-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
(2R,6S)-5-hydroxy-8-[4-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 429.44 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-5-hydroxy-8-[4-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 143758753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).