3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one

C21H23NO4 — CID 54669827

IUPAC3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one
SMILESCC[C@@H](C)/C=C(C)/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O
InChIInChI=1S/C21H23NO4/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(12-22-21(19)26)15-6-8-16(23)9-7-15/h5-13,23H,4H2,1-3H3,(H2,22,25,26)/b10-5+,14-11+/t13-/m1/s1
InChIKeyRUYOCRHCIKMVOH-UCFWAISOSA-N
MW353.42 g/mol
LogP4.18
Rot. Bonds6

About 3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one

3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one (PubChem CID 54669827) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one
PubChem CID54669827
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one
SMILESCC[C@@H](C)/C=C(C)/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O
InChIInChI=1S/C21H23NO4/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(12-22-21(19)26)15-6-8-16(23)9-7-15/h5-13,23H,4H2,1-3H3,(H2,22,25,26)/b10-5+,14-11+/t13-/m1/s1
InChIKeyRUYOCRHCIKMVOH-UCFWAISOSA-N
XLogP4.18
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one?
The IUPAC name of 3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one (CID 54669827) is 3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one?
The canonical SMILES for 3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one is CC[C@@H](C)/C=C(C)/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O.
What is the InChIKey of 3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one?
The InChIKey is RUYOCRHCIKMVOH-UCFWAISOSA-N. The full InChI is InChI=1S/C21H23NO4/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(12-22-21(19)26)15-6-8-16(23)9-7-15/h5-13,23H,4H2,1-3H3,(H2,22,25,26)/b10-5+,14-11+/t13-/m1/s1.
What are the key properties of 3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one?
3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one has a molecular weight of 353.42 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one is sourced from PubChem (CID 54669827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).