(2S,3R,4S,5S,6R)-2-(4-dodecylpyridin-1-ium-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

C23H40NO5+ — CID 10624912

IUPAC(2S,3R,4S,5S,6R)-2-(4-dodecylpyridin-1-ium-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCc1cc[n+]([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H40NO5/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-15-24(16-14-18)23-22(28)21(27)20(26)19(17-25)29-23/h13-16,19-23,25-28H,2-12,17H2,1H3/q+1/t19-,20-,21+,22-,23+/m1/s1
InChIKeyGDUNZEKPXYTVAN-ZQGJOIPISA-N
MW410.58 g/mol
LogP2.41
Rot. Bonds13

About (2S,3R,4S,5S,6R)-2-(4-dodecylpyridin-1-ium-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-(4-dodecylpyridin-1-ium-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10624912) has the molecular formula C23H40NO5+ and a molecular weight of 410.58 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-(4-dodecylpyridin-1-ium-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-(4-dodecylpyridin-1-ium-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10624912
Molecular FormulaC23H40NO5+
Molecular Weight410.58 g/mol
Exact Mass410.29
IUPAC Name(2S,3R,4S,5S,6R)-2-(4-dodecylpyridin-1-ium-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCc1cc[n+]([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H40NO5/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-15-24(16-14-18)23-22(28)21(27)20(26)19(17-25)29-23/h13-16,19-23,25-28H,2-12,17H2,1H3/q+1/t19-,20-,21+,22-,23+/m1/s1
InChIKeyGDUNZEKPXYTVAN-ZQGJOIPISA-N
XLogP2.41
TPSA94.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Launch Full Analysis

Related Compounds

heptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 170058849
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-octylphenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86749339
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-(4-heptylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86749341
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(2-octylphenyl)oxane-3,4,5-triol
CID 56611525
(3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol
CID 158921249
2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73150554
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-pyridin-1-ium-1-yloxolane-3,4-diol hydroxide
CID 174476280
(3S,4S,6S)-2-(hydroxymethyl)-6-(3-pentadec-8-enylphenoxy)oxane-3,4,5-triol
CID 91544961
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(5-phenylpentoxy)oxane-3,4,5-triol
CID 102065433
1-octadecyl-4-undecylpyridin-1-ium
CID 69394600
1-heptyl-4-pentadecylpyridin-1-ium
CID 69392456
4-decyl-1-heptylpyridin-1-ium
CID 69386084

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-(4-dodecylpyridin-1-ium-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-(4-dodecylpyridin-1-ium-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10624912) is (2S,3R,4S,5S,6R)-2-(4-dodecylpyridin-1-ium-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-(4-dodecylpyridin-1-ium-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-(4-dodecylpyridin-1-ium-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCc1cc[n+]([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-(4-dodecylpyridin-1-ium-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GDUNZEKPXYTVAN-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H40NO5/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-15-24(16-14-18)23-22(28)21(27)20(26)19(17-25)29-23/h13-16,19-23,25-28H,2-12,17H2,1H3/q+1/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-(4-dodecylpyridin-1-ium-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-(4-dodecylpyridin-1-ium-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 410.58 g/mol, XLogP of 2.41, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-(4-dodecylpyridin-1-ium-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10624912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).