1,4-dihydroxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E,6S)-6-methylocta-2,4-dienylidene]oxan-2-yl]-5-phenylpyridin-2-one

C26H31NO4 — CID 162921265

IUPAC1,4-dihydroxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E,6S)-6-methylocta-2,4-dienylidene]oxan-2-yl]-5-phenylpyridin-2-one
SMILESCC[C@H](C)/C=C/C=C/C=C1\CO[C@@H](c2c(O)c(-c3ccccc3)cn(O)c2=O)[C@H](C)C1
InChIInChI=1S/C26H31NO4/c1-4-18(2)11-7-5-8-12-20-15-19(3)25(31-17-20)23-24(28)22(16-27(30)26(23)29)21-13-9-6-10-14-21/h5-14,16,18-19,25,28,30H,4,15,17H2,1-3H3/b8-5+,11-7+,20-12-/t18-,19+,25+/m0/s1
InChIKeyIXMWFEZJSGIEGP-OZTYZAQISA-N
MW421.54 g/mol
LogP5.64
Rot. Bonds6

About 1,4-dihydroxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E,6S)-6-methylocta-2,4-dienylidene]oxan-2-yl]-5-phenylpyridin-2-one

1,4-dihydroxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E,6S)-6-methylocta-2,4-dienylidene]oxan-2-yl]-5-phenylpyridin-2-one (PubChem CID 162921265) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1,4-dihydroxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E,6S)-6-methylocta-2,4-dienylidene]oxan-2-yl]-5-phenylpyridin-2-one.

Molecular Properties

Compound Name1,4-dihydroxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E,6S)-6-methylocta-2,4-dienylidene]oxan-2-yl]-5-phenylpyridin-2-one
PubChem CID162921265
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name1,4-dihydroxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E,6S)-6-methylocta-2,4-dienylidene]oxan-2-yl]-5-phenylpyridin-2-one
SMILESCC[C@H](C)/C=C/C=C/C=C1\CO[C@@H](c2c(O)c(-c3ccccc3)cn(O)c2=O)[C@H](C)C1
InChIInChI=1S/C26H31NO4/c1-4-18(2)11-7-5-8-12-20-15-19(3)25(31-17-20)23-24(28)22(16-27(30)26(23)29)21-13-9-6-10-14-21/h5-14,16,18-19,25,28,30H,4,15,17H2,1-3H3/b8-5+,11-7+,20-12-/t18-,19+,25+/m0/s1
InChIKeyIXMWFEZJSGIEGP-OZTYZAQISA-N
XLogP5.64
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,4-dihydroxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E,6S)-6-methylocta-2,4-dienylidene]oxan-2-yl]-5-phenylpyridin-2-one with MolForge

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Related Compounds

Septoriamycin A
CID 54729473
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
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
13-(S)-hydroxy-N-(O-methyl)septoriamycin A
CID 139583243
Sambutoxin A
CID 170990398
Sambutoxin B
CID 170990399

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E,6S)-6-methylocta-2,4-dienylidene]oxan-2-yl]-5-phenylpyridin-2-one?
The IUPAC name of 1,4-dihydroxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E,6S)-6-methylocta-2,4-dienylidene]oxan-2-yl]-5-phenylpyridin-2-one (CID 162921265) is 1,4-dihydroxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E,6S)-6-methylocta-2,4-dienylidene]oxan-2-yl]-5-phenylpyridin-2-one.
What is the SMILES notation for 1,4-dihydroxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E,6S)-6-methylocta-2,4-dienylidene]oxan-2-yl]-5-phenylpyridin-2-one?
The canonical SMILES for 1,4-dihydroxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E,6S)-6-methylocta-2,4-dienylidene]oxan-2-yl]-5-phenylpyridin-2-one is CC[C@H](C)/C=C/C=C/C=C1\CO[C@@H](c2c(O)c(-c3ccccc3)cn(O)c2=O)[C@H](C)C1.
What is the InChIKey of 1,4-dihydroxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E,6S)-6-methylocta-2,4-dienylidene]oxan-2-yl]-5-phenylpyridin-2-one?
The InChIKey is IXMWFEZJSGIEGP-OZTYZAQISA-N. The full InChI is InChI=1S/C26H31NO4/c1-4-18(2)11-7-5-8-12-20-15-19(3)25(31-17-20)23-24(28)22(16-27(30)26(23)29)21-13-9-6-10-14-21/h5-14,16,18-19,25,28,30H,4,15,17H2,1-3H3/b8-5+,11-7+,20-12-/t18-,19+,25+/m0/s1.
What are the key properties of 1,4-dihydroxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E,6S)-6-methylocta-2,4-dienylidene]oxan-2-yl]-5-phenylpyridin-2-one?
1,4-dihydroxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E,6S)-6-methylocta-2,4-dienylidene]oxan-2-yl]-5-phenylpyridin-2-one has a molecular weight of 421.54 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E,6S)-6-methylocta-2,4-dienylidene]oxan-2-yl]-5-phenylpyridin-2-one is sourced from PubChem (CID 162921265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).