3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methyl-5-phenylpyridin-2-one

C28H39NO3 — CID 170990398

IUPAC3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methyl-5-phenylpyridin-2-one
SMILESCC[C@H](C)C[C@@H](C)/C=C(\C)[C@@H]1O[C@H](c2c(O)c(-c3ccccc3)cn(C)c2=O)CC[C@H]1C
InChIInChI=1S/C28H39NO3/c1-7-18(2)15-19(3)16-21(5)27-20(4)13-14-24(32-27)25-26(30)23(17-29(6)28(25)31)22-11-9-8-10-12-22/h8-12,16-20,24,27,30H,7,13-15H2,1-6H3/b21-16+/t18-,19+,20+,24-,27+/m0/s1
InChIKeyKGZHTWWTXXVXHP-FIPJRBQWSA-N
MW437.62 g/mol
LogP6.63
Rot. Bonds7

About 3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methyl-5-phenylpyridin-2-one

3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methyl-5-phenylpyridin-2-one (PubChem CID 170990398) has the molecular formula C28H39NO3 and a molecular weight of 437.62 g/mol. Its IUPAC name is 3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methyl-5-phenylpyridin-2-one.

Molecular Properties

Compound Name3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methyl-5-phenylpyridin-2-one
PubChem CID170990398
Molecular FormulaC28H39NO3
Molecular Weight437.62 g/mol
Exact Mass437.29
IUPAC Name3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methyl-5-phenylpyridin-2-one
SMILESCC[C@H](C)C[C@@H](C)/C=C(\C)[C@@H]1O[C@H](c2c(O)c(-c3ccccc3)cn(C)c2=O)CC[C@H]1C
InChIInChI=1S/C28H39NO3/c1-7-18(2)15-19(3)16-21(5)27-20(4)13-14-24(32-27)25-26(30)23(17-29(6)28(25)31)22-11-9-8-10-12-22/h8-12,16-20,24,27,30H,7,13-15H2,1-6H3/b21-16+/t18-,19+,20+,24-,27+/m0/s1
InChIKeyKGZHTWWTXXVXHP-FIPJRBQWSA-N
XLogP6.63
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.62
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methyl-5-phenylpyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methyl-5-phenylpyridin-2-one?
The IUPAC name of 3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methyl-5-phenylpyridin-2-one (CID 170990398) is 3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methyl-5-phenylpyridin-2-one.
What is the SMILES notation for 3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methyl-5-phenylpyridin-2-one?
The canonical SMILES for 3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methyl-5-phenylpyridin-2-one is CC[C@H](C)C[C@@H](C)/C=C(\C)[C@@H]1O[C@H](c2c(O)c(-c3ccccc3)cn(C)c2=O)CC[C@H]1C.
What is the InChIKey of 3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methyl-5-phenylpyridin-2-one?
The InChIKey is KGZHTWWTXXVXHP-FIPJRBQWSA-N. The full InChI is InChI=1S/C28H39NO3/c1-7-18(2)15-19(3)16-21(5)27-20(4)13-14-24(32-27)25-26(30)23(17-29(6)28(25)31)22-11-9-8-10-12-22/h8-12,16-20,24,27,30H,7,13-15H2,1-6H3/b21-16+/t18-,19+,20+,24-,27+/m0/s1.
What are the key properties of 3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methyl-5-phenylpyridin-2-one?
3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methyl-5-phenylpyridin-2-one has a molecular weight of 437.62 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methyl-5-phenylpyridin-2-one is sourced from PubChem (CID 170990398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).