3-hydroxy-5-[1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

C24H29NO3S — CID 90335582

IUPAC3-hydroxy-5-[1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
SMILESCc1ccc(S(=O)CC(C)C2CC(=O)C(c3c(C)cc(C)cc3C)=C(O)C2)nc1
InChIInChI=1S/C24H29NO3S/c1-14-6-7-22(25-12-14)29(28)13-18(5)19-10-20(26)24(21(27)11-19)23-16(3)8-15(2)9-17(23)4/h6-9,12,18-19,26H,10-11,13H2,1-5H3
InChIKeyXDGPJJMZJAKZTR-UHFFFAOYSA-N
MW411.57 g/mol
LogP5.01
Rot. Bonds5

About 3-hydroxy-5-[1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

3-hydroxy-5-[1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (PubChem CID 90335582) has the molecular formula C24H29NO3S and a molecular weight of 411.57 g/mol. Its IUPAC name is 3-hydroxy-5-[1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-[1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
PubChem CID90335582
Molecular FormulaC24H29NO3S
Molecular Weight411.57 g/mol
Exact Mass411.19
IUPAC Name3-hydroxy-5-[1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
SMILESCc1ccc(S(=O)CC(C)C2CC(=O)C(c3c(C)cc(C)cc3C)=C(O)C2)nc1
InChIInChI=1S/C24H29NO3S/c1-14-6-7-22(25-12-14)29(28)13-18(5)19-10-20(26)24(21(27)11-19)23-16(3)8-15(2)9-17(23)4/h6-9,12,18-19,26H,10-11,13H2,1-5H3
InChIKeyXDGPJJMZJAKZTR-UHFFFAOYSA-N
XLogP5.01
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-[1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (CID 90335582) is 3-hydroxy-5-[1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-[1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-[1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is Cc1ccc(S(=O)CC(C)C2CC(=O)C(c3c(C)cc(C)cc3C)=C(O)C2)nc1.
What is the InChIKey of 3-hydroxy-5-[1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The InChIKey is XDGPJJMZJAKZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3S/c1-14-6-7-22(25-12-14)29(28)13-18(5)19-10-20(26)24(21(27)11-19)23-16(3)8-15(2)9-17(23)4/h6-9,12,18-19,26H,10-11,13H2,1-5H3.
What are the key properties of 3-hydroxy-5-[1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
3-hydroxy-5-[1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one has a molecular weight of 411.57 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 90335582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).