[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate

C24H38NO6+ — CID 130188378

IUPAC[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(C)=O)c2)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H38NO6/c1-3-4-5-6-7-8-9-10-11-14-21(27)30-17-20-22(28)23(29)24(31-20)25-15-12-13-19(16-25)18(2)26/h12-13,15-16,20,22-24,28-29H,3-11,14,17H2,1-2H3/q+1/t20-,22-,23-,24-/m1/s1
InChIKeyJBRJDVGNVGRCIJ-MSNJVRRCSA-N
MW436.57 g/mol
LogP3.26
Rot. Bonds14

About [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate

[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate (PubChem CID 130188378) has the molecular formula C24H38NO6+ and a molecular weight of 436.57 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
PubChem CID130188378
Molecular FormulaC24H38NO6+
Molecular Weight436.57 g/mol
Exact Mass436.27
IUPAC Name[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(C)=O)c2)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H38NO6/c1-3-4-5-6-7-8-9-10-11-14-21(27)30-17-20-22(28)23(29)24(31-20)25-15-12-13-19(16-25)18(2)26/h12-13,15-16,20,22-24,28-29H,3-11,14,17H2,1-2H3/q+1/t20-,22-,23-,24-/m1/s1
InChIKeyJBRJDVGNVGRCIJ-MSNJVRRCSA-N
XLogP3.26
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl decanoate
CID 118561909
[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl undecanoate
CID 164745786
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate
CID 169029616
heptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 170058849
[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 157274250
[(3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate
CID 130188379
[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl tetradecanoate
CID 118561897
4-[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetate
CID 137359331
[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate
CID 101360009
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dodecanoate
CID 10193765
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate chloride
CID 158614591
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate
CID 102094451

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate (CID 130188378) is [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate is CCCCCCCCCCCC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(C)=O)c2)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate?
The InChIKey is JBRJDVGNVGRCIJ-MSNJVRRCSA-N. The full InChI is InChI=1S/C24H38NO6/c1-3-4-5-6-7-8-9-10-11-14-21(27)30-17-20-22(28)23(29)24(31-20)25-15-12-13-19(16-25)18(2)26/h12-13,15-16,20,22-24,28-29H,3-11,14,17H2,1-2H3/q+1/t20-,22-,23-,24-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate?
[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate has a molecular weight of 436.57 g/mol, XLogP of 3.26, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate is sourced from PubChem (CID 130188378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).