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

C21H23NO5 — CID 54708314

IUPAC3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one
SMILESCC[C@@H](C)/C=C(C)/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O
InChIInChI=1S/C21H23NO5/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(12-22(27)21(19)26)15-6-8-16(23)9-7-15/h5-13,23,25,27H,4H2,1-3H3/b10-5+,14-11+/t13-/m1/s1
InChIKeyYELFBSBOFKWHSL-UCFWAISOSA-N
MW369.42 g/mol
LogP3.90
Rot. Bonds6

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

3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one (PubChem CID 54708314) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one.

Molecular Properties

Compound Name3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one
PubChem CID54708314
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one
SMILESCC[C@@H](C)/C=C(C)/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O
InChIInChI=1S/C21H23NO5/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(12-22(27)21(19)26)15-6-8-16(23)9-7-15/h5-13,23,25,27H,4H2,1-3H3/b10-5+,14-11+/t13-/m1/s1
InChIKeyYELFBSBOFKWHSL-UCFWAISOSA-N
XLogP3.90
TPSA99.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', '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]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one?
The IUPAC name of 3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one (CID 54708314) is 3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one.
What is the SMILES notation for 3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one?
The canonical SMILES for 3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one is CC[C@@H](C)/C=C(C)/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O.
What is the InChIKey of 3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one?
The InChIKey is YELFBSBOFKWHSL-UCFWAISOSA-N. The full InChI is InChI=1S/C21H23NO5/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(12-22(27)21(19)26)15-6-8-16(23)9-7-15/h5-13,23,25,27H,4H2,1-3H3/b10-5+,14-11+/t13-/m1/s1.
What are the key properties of 3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one?
3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one has a molecular weight of 369.42 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one is sourced from PubChem (CID 54708314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).