4-hydroxy-3-[(2E,4E,6R,7R)-7-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one

C21H23NO6 — CID 139586596

IUPAC4-hydroxy-3-[(2E,4E,6R,7R)-7-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one
SMILESCC(/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O)=C\[C@H](CO)[C@@H](C)O
InChIInChI=1S/C21H23NO6/c1-12(9-15(11-23)13(2)24)3-8-18(26)19-20(27)17(10-22-21(19)28)14-4-6-16(25)7-5-14/h3-10,13,15,23-25H,11H2,1-2H3,(H2,22,27,28)/b8-3+,12-9+/t13-,15-/m1/s1
InChIKeyZYUMDIZFBOZASO-PZGALRHLSA-N
MW385.42 g/mol
LogP2.13
Rot. Bonds7

About 4-hydroxy-3-[(2E,4E,6R,7R)-7-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one

4-hydroxy-3-[(2E,4E,6R,7R)-7-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one (PubChem CID 139586596) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 4-hydroxy-3-[(2E,4E,6R,7R)-7-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(2E,4E,6R,7R)-7-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one
PubChem CID139586596
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name4-hydroxy-3-[(2E,4E,6R,7R)-7-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one
SMILESCC(/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O)=C\[C@H](CO)[C@@H](C)O
InChIInChI=1S/C21H23NO6/c1-12(9-15(11-23)13(2)24)3-8-18(26)19-20(27)17(10-22-21(19)28)14-4-6-16(25)7-5-14/h3-10,13,15,23-25H,11H2,1-2H3,(H2,22,27,28)/b8-3+,12-9+/t13-,15-/m1/s1
InChIKeyZYUMDIZFBOZASO-PZGALRHLSA-N
XLogP2.13
TPSA130.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 4-hydroxy-3-[(2E,4E,6R,7R)-7-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one?
The IUPAC name of 4-hydroxy-3-[(2E,4E,6R,7R)-7-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one (CID 139586596) is 4-hydroxy-3-[(2E,4E,6R,7R)-7-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one.
What is the SMILES notation for 4-hydroxy-3-[(2E,4E,6R,7R)-7-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one?
The canonical SMILES for 4-hydroxy-3-[(2E,4E,6R,7R)-7-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one is CC(/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O)=C\[C@H](CO)[C@@H](C)O.
What is the InChIKey of 4-hydroxy-3-[(2E,4E,6R,7R)-7-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one?
The InChIKey is ZYUMDIZFBOZASO-PZGALRHLSA-N. The full InChI is InChI=1S/C21H23NO6/c1-12(9-15(11-23)13(2)24)3-8-18(26)19-20(27)17(10-22-21(19)28)14-4-6-16(25)7-5-14/h3-10,13,15,23-25H,11H2,1-2H3,(H2,22,27,28)/b8-3+,12-9+/t13-,15-/m1/s1.
What are the key properties of 4-hydroxy-3-[(2E,4E,6R,7R)-7-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one?
4-hydroxy-3-[(2E,4E,6R,7R)-7-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one has a molecular weight of 385.42 g/mol, XLogP of 2.13, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(2E,4E,6R,7R)-7-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one is sourced from PubChem (CID 139586596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).