3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one

C28H39NO4 — CID 129008908

IUPAC3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one
SMILESCCC(C)CC(C)/C=C(\C)C1OC(c2c(O)c(-c3ccc(O)cc3)cn(C)c2=O)CCC1C
InChIInChI=1S/C28H39NO4/c1-7-17(2)14-18(3)15-20(5)27-19(4)8-13-24(33-27)25-26(31)23(16-29(6)28(25)32)21-9-11-22(30)12-10-21/h9-12,15-19,24,27,30-31H,7-8,13-14H2,1-6H3/b20-15+
InChIKeyFVYDVAOTXPELMH-HMMYKYKNSA-N
MW453.62 g/mol
LogP6.34
Rot. Bonds7

About 3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one

3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one (PubChem CID 129008908) has the molecular formula C28H39NO4 and a molecular weight of 453.62 g/mol. Its IUPAC name is 3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one
PubChem CID129008908
Molecular FormulaC28H39NO4
Molecular Weight453.62 g/mol
Exact Mass453.29
IUPAC Name3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one
SMILESCCC(C)CC(C)/C=C(\C)C1OC(c2c(O)c(-c3ccc(O)cc3)cn(C)c2=O)CCC1C
InChIInChI=1S/C28H39NO4/c1-7-17(2)14-18(3)15-20(5)27-19(4)8-13-24(33-27)25-26(31)23(16-29(6)28(25)32)21-9-11-22(30)12-10-21/h9-12,15-19,24,27,30-31H,7-8,13-14H2,1-6H3/b20-15+
InChIKeyFVYDVAOTXPELMH-HMMYKYKNSA-N
XLogP6.34
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.62
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

Septoriamycin A
CID 54729473
3-[(2R,3R,5S,6R)-6-[(2R)-Butan-2-Yl]-3,5-Dimethyloxan-2-Yl]-4-Hydroxy-1-Methoxy-5-Phenylpyridin-2-One
CID 54729474
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
(-)-Sambutoxin
CID 54724817
3-[(2S,5R,6R)-6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one
CID 54698639
Sambutoxin
CID 54710553
[(3R)-3-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenylpyridin-3-yl)-3,5-dimethyloxan-2-yl]butyl] acetate
CID 54729476
N-Demethylsambutoxin
CID 139583791
(2R,3R)-3-hydroxy-7-(4-hydroxyphenyl)-2-methyl-2-[(E,2S)-2-methylhex-4-enyl]-3,5-dihydrofuro[3,2-c]pyridin-4-one
CID 162646600
(2S,3S)-3-hydroxy-7-(4-hydroxyphenyl)-2-methyl-2-[(E,2S)-2-methylhex-4-enyl]-3,5-dihydrofuro[3,2-c]pyridin-4-one
CID 162658220
(2S,3R)-3-hydroxy-7-(4-hydroxyphenyl)-2-methyl-2-[(E,2S)-2-methylhex-4-enyl]-3,5-dihydrofuro[3,2-c]pyridin-4-one
CID 162676688
(2R,3S)-3-hydroxy-7-(4-hydroxyphenyl)-2-methyl-2-[(E,2S)-2-methylhex-4-enyl]-3,5-dihydrofuro[3,2-c]pyridin-4-one
CID 162677081

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one?
The IUPAC name of 3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one (CID 129008908) is 3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one.
What is the SMILES notation for 3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one?
The canonical SMILES for 3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one is CCC(C)CC(C)/C=C(\C)C1OC(c2c(O)c(-c3ccc(O)cc3)cn(C)c2=O)CCC1C.
What is the InChIKey of 3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one?
The InChIKey is FVYDVAOTXPELMH-HMMYKYKNSA-N. The full InChI is InChI=1S/C28H39NO4/c1-7-17(2)14-18(3)15-20(5)27-19(4)8-13-24(33-27)25-26(31)23(16-29(6)28(25)32)21-9-11-22(30)12-10-21/h9-12,15-19,24,27,30-31H,7-8,13-14H2,1-6H3/b20-15+.
What are the key properties of 3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one?
3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one has a molecular weight of 453.62 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one is sourced from PubChem (CID 129008908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).