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

C21H23NO6 — CID 162925152

IUPAC1,4-dihydroxy-3-[(6R)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)pyridin-2-one
SMILESCC[C@H](C=C(C)C=CC(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O)CO
InChIInChI=1S/C21H23NO6/c1-3-14(12-23)10-13(2)4-9-18(25)19-20(26)17(11-22(28)21(19)27)15-5-7-16(24)8-6-15/h4-11,14,23-24,26,28H,3,12H2,1-2H3/t14-/m1/s1
InChIKeyKNCOLUWVPOLUEQ-CQSZACIVSA-N
MW385.42 g/mol
LogP2.87
Rot. Bonds7

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

1,4-dihydroxy-3-[(6R)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)pyridin-2-one (PubChem CID 162925152) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 1,4-dihydroxy-3-[(6R)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)pyridin-2-one.

Molecular Properties

Compound Name1,4-dihydroxy-3-[(6R)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)pyridin-2-one
PubChem CID162925152
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name1,4-dihydroxy-3-[(6R)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)pyridin-2-one
SMILESCC[C@H](C=C(C)C=CC(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O)CO
InChIInChI=1S/C21H23NO6/c1-3-14(12-23)10-13(2)4-9-18(25)19-20(26)17(11-22(28)21(19)27)15-5-7-16(24)8-6-15/h4-11,14,23-24,26,28H,3,12H2,1-2H3/t14-/m1/s1
InChIKeyKNCOLUWVPOLUEQ-CQSZACIVSA-N
XLogP2.87
TPSA119.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 1,4-dihydroxy-3-[(6R)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)pyridin-2-one?
The IUPAC name of 1,4-dihydroxy-3-[(6R)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)pyridin-2-one (CID 162925152) is 1,4-dihydroxy-3-[(6R)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)pyridin-2-one.
What is the SMILES notation for 1,4-dihydroxy-3-[(6R)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)pyridin-2-one?
The canonical SMILES for 1,4-dihydroxy-3-[(6R)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)pyridin-2-one is CC[C@H](C=C(C)C=CC(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O)CO.
What is the InChIKey of 1,4-dihydroxy-3-[(6R)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)pyridin-2-one?
The InChIKey is KNCOLUWVPOLUEQ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23NO6/c1-3-14(12-23)10-13(2)4-9-18(25)19-20(26)17(11-22(28)21(19)27)15-5-7-16(24)8-6-15/h4-11,14,23-24,26,28H,3,12H2,1-2H3/t14-/m1/s1.
What are the key properties of 1,4-dihydroxy-3-[(6R)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)pyridin-2-one?
1,4-dihydroxy-3-[(6R)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)pyridin-2-one has a molecular weight of 385.42 g/mol, XLogP of 2.87, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-3-[(6R)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)pyridin-2-one is sourced from PubChem (CID 162925152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).