5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one

C26H37NO6 — CID 54707557

IUPAC5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one
SMILESCCC(C)CC(C)/C=C(C)/C=C/C=C/C(=O)c1c(O)c(C2(O)CCC(O)CC2)cn(O)c1=O
InChIInChI=1S/C26H37NO6/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-22(29)23-24(30)21(16-27(33)25(23)31)26(32)12-10-20(28)11-13-26/h6-9,15-17,19-20,28,30,32-33H,5,10-14H2,1-4H3/b8-6+,9-7+,18-15+
InChIKeyTURMFSNDIZERMD-YCHDRXDESA-N
MW459.58 g/mol
LogP4.23
Rot. Bonds9

About 5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one

5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one (PubChem CID 54707557) has the molecular formula C26H37NO6 and a molecular weight of 459.58 g/mol. Its IUPAC name is 5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one.

Molecular Properties

Compound Name5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one
PubChem CID54707557
Molecular FormulaC26H37NO6
Molecular Weight459.58 g/mol
Exact Mass459.26
IUPAC Name5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one
SMILESCCC(C)CC(C)/C=C(C)/C=C/C=C/C(=O)c1c(O)c(C2(O)CCC(O)CC2)cn(O)c1=O
InChIInChI=1S/C26H37NO6/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-22(29)23-24(30)21(16-27(33)25(23)31)26(32)12-10-20(28)11-13-26/h6-9,15-17,19-20,28,30,32-33H,5,10-14H2,1-4H3/b8-6+,9-7+,18-15+
InChIKeyTURMFSNDIZERMD-YCHDRXDESA-N
XLogP4.23
TPSA119.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1H-pyridin-2-one
CID 54706342
3-[(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one
CID 54677878
(2E,4E,6E,8R,10R)-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexyl]-2,4-bis(methoxymethoxy)-3-pyridinyl]-6,8,10-trimethyldodeca-2,4,6-trien-1-one
CID 102530054
(2E,4E,6E,8S,10S)-6,8,10-trimethyldodeca-2,4,6-trienal
CID 132992266
(1E,3E,5S,7S)-1-iodo-3,5,7-trimethylnona-1,3-diene
CID 10913328
ethyl (2E,4E,6E,8E,10S,12S)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoate
CID 11808426
(1R,4S,5R)-4-hydroxy-4-propan-2-yl-1-[(2E,4E,6E,8E,10R,12R)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 177433531
5-[(1S,2R)-1,2-dihydroxy-4-oxocyclohexyl]-3-[(2S,5R,6R)-6-[(E,4R,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one
CID 163010329
5-[(1S,2R)-1,2-dihydroxy-4-oxocyclohexyl]-3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one
CID 163185101
5-(1,2-dihydroxy-4,4-dimethoxycyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one
CID 54706343
3-[(6S)-6-[(E,4S,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-1-methyl-5-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxycyclopentyl]pyridin-2-one
CID 54691486
1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one
CID 170989106

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one?
The IUPAC name of 5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one (CID 54707557) is 5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one.
What is the SMILES notation for 5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one?
The canonical SMILES for 5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one is CCC(C)CC(C)/C=C(C)/C=C/C=C/C(=O)c1c(O)c(C2(O)CCC(O)CC2)cn(O)c1=O.
What is the InChIKey of 5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one?
The InChIKey is TURMFSNDIZERMD-YCHDRXDESA-N. The full InChI is InChI=1S/C26H37NO6/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-22(29)23-24(30)21(16-27(33)25(23)31)26(32)12-10-20(28)11-13-26/h6-9,15-17,19-20,28,30,32-33H,5,10-14H2,1-4H3/b8-6+,9-7+,18-15+.
What are the key properties of 5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one?
5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one has a molecular weight of 459.58 g/mol, XLogP of 4.23, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one is sourced from PubChem (CID 54707557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).