3-(3,6-dimethyloxan-2-yl)-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one

C18H21NO5 — CID 139583776

IUPAC3-(3,6-dimethyloxan-2-yl)-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one
SMILESCC1CCC(C)C(c2c(O)c(-c3ccc(O)cc3)cn(O)c2=O)O1
InChIInChI=1S/C18H21NO5/c1-10-3-4-11(2)24-17(10)15-16(21)14(9-19(23)18(15)22)12-5-7-13(20)8-6-12/h5-11,17,20-21,23H,3-4H2,1-2H3
InChIKeyORMNRAZSZQTNIQ-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.04
Rot. Bonds2

About 3-(3,6-dimethyloxan-2-yl)-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one

3-(3,6-dimethyloxan-2-yl)-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one (PubChem CID 139583776) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-(3,6-dimethyloxan-2-yl)-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one.

Molecular Properties

Compound Name3-(3,6-dimethyloxan-2-yl)-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one
PubChem CID139583776
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name3-(3,6-dimethyloxan-2-yl)-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one
SMILESCC1CCC(C)C(c2c(O)c(-c3ccc(O)cc3)cn(O)c2=O)O1
InChIInChI=1S/C18H21NO5/c1-10-3-4-11(2)24-17(10)15-16(21)14(9-19(23)18(15)22)12-5-7-13(20)8-6-12/h5-11,17,20-21,23H,3-4H2,1-2H3
InChIKeyORMNRAZSZQTNIQ-UHFFFAOYSA-N
XLogP3.04
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[(2R,3R,5S,6R)-6-[(2R)-butan-2-yl]-3,5-dimethyloxan-2-yl]-1,4-dihydroxy-5-phenylpyridin-2-one
CID 54729473
4-hydroxy-3-[(2R,3R,5S,6S)-6-[(2R)-4-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one
CID 54729475
2,4-bis(4-hydroxyphenyl)isoquinolin-1-one
CID 144586791
1,4-dihydroxy-3-[(6R)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)pyridin-2-one
CID 162925152
3-[(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one
CID 54677878
2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)isoquinolin-1-one
CID 144586778
3-hydroxy-5-(4-hydroxyphenyl)-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 166138087
3-(4-hydroxyphenyl)-5-methyl-1,3-oxazolidin-2-one
CID 105446773
4-hydroxy-3-[(2R,3R,5R)-3-methyl-5-[(6R)-6-methyloctyl]oxan-2-yl]-5-phenyl-1-trimethylsilylpyridin-2-one
CID 134871747
acetylene;11,13-dihydroxy-5-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;ethene
CID 145021014
benzene-1,4-diol;4-methyl-1-phenylpyrazolidin-3-one
CID 163578199
1,6-bis(4-hydroxyphenyl)-3,8-dimethyl-1,6-diazaspiro[4.4]nonane-2,7-dione
CID 19835312

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dimethyloxan-2-yl)-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one?
The IUPAC name of 3-(3,6-dimethyloxan-2-yl)-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one (CID 139583776) is 3-(3,6-dimethyloxan-2-yl)-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one.
What is the SMILES notation for 3-(3,6-dimethyloxan-2-yl)-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one?
The canonical SMILES for 3-(3,6-dimethyloxan-2-yl)-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one is CC1CCC(C)C(c2c(O)c(-c3ccc(O)cc3)cn(O)c2=O)O1.
What is the InChIKey of 3-(3,6-dimethyloxan-2-yl)-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one?
The InChIKey is ORMNRAZSZQTNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-10-3-4-11(2)24-17(10)15-16(21)14(9-19(23)18(15)22)12-5-7-13(20)8-6-12/h5-11,17,20-21,23H,3-4H2,1-2H3.
What are the key properties of 3-(3,6-dimethyloxan-2-yl)-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one?
3-(3,6-dimethyloxan-2-yl)-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one has a molecular weight of 331.37 g/mol, XLogP of 3.04, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dimethyloxan-2-yl)-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one is sourced from PubChem (CID 139583776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).