3-[(2S,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one

C28H37NO4 — CID 170990399

IUPAC3-[(2S,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one
SMILESCC[C@H](C)C[C@@H](C)/C=C(\C)[C@@H]1O[C@H](c2c(O)c(-c3ccc(O)cc3)cn(C)c2=O)CC=C1C
InChIInChI=1S/C28H37NO4/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/h8-12,15-18,24,27,30-31H,7,13-14H2,1-6H3/b20-15+/t17-,18+,24-,27+/m0/s1
InChIKeyCOHPLDMKXPRICH-SGROPEQWSA-N
MW451.61 g/mol
LogP6.26
Rot. Bonds7

About 3-[(2S,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one

3-[(2S,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one (PubChem CID 170990399) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is 3-[(2S,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-[(2S,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one
PubChem CID170990399
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name3-[(2S,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one
SMILESCC[C@H](C)C[C@@H](C)/C=C(\C)[C@@H]1O[C@H](c2c(O)c(-c3ccc(O)cc3)cn(C)c2=O)CC=C1C
InChIInChI=1S/C28H37NO4/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/h8-12,15-18,24,27,30-31H,7,13-14H2,1-6H3/b20-15+/t17-,18+,24-,27+/m0/s1
InChIKeyCOHPLDMKXPRICH-SGROPEQWSA-N
XLogP6.26
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one?
The IUPAC name of 3-[(2S,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one (CID 170990399) is 3-[(2S,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one.
What is the SMILES notation for 3-[(2S,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one?
The canonical SMILES for 3-[(2S,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one is CC[C@H](C)C[C@@H](C)/C=C(\C)[C@@H]1O[C@H](c2c(O)c(-c3ccc(O)cc3)cn(C)c2=O)CC=C1C.
What is the InChIKey of 3-[(2S,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one?
The InChIKey is COHPLDMKXPRICH-SGROPEQWSA-N. The full InChI is InChI=1S/C28H37NO4/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/h8-12,15-18,24,27,30-31H,7,13-14H2,1-6H3/b20-15+/t17-,18+,24-,27+/m0/s1.
What are the key properties of 3-[(2S,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one?
3-[(2S,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one has a molecular weight of 451.61 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one is sourced from PubChem (CID 170990399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).