(2S,5S)-2-[(S)-[(2R,5R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol

C13H25NO9 — CID 134969654

IUPAC(2S,5S)-2-[(S)-[(2R,5R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol
SMILESCC1N[C@@H](C(O)C2C(O)[C@H](O)O[C@H]2C(O)CO)C(O)C(O)[C@H]1O
InChIInChI=1S/C13H25NO9/c1-3-7(17)11(21)10(20)6(14-3)8(18)5-9(19)13(22)23-12(5)4(16)2-15/h3-22H,2H2,1H3/t3?,4?,5?,6-,7-,8?,9?,10?,11?,12-,13+/m0/s1
InChIKeyDOKYISXMAFNNTJ-WWWVKJJYSA-N
MW339.34 g/mol
LogP-5.16
Rot. Bonds4

About (2S,5S)-2-[(S)-[(2R,5R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol

(2S,5S)-2-[(S)-[(2R,5R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol (PubChem CID 134969654) has the molecular formula C13H25NO9 and a molecular weight of 339.34 g/mol. Its IUPAC name is (2S,5S)-2-[(S)-[(2R,5R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,5S)-2-[(S)-[(2R,5R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol
PubChem CID134969654
Molecular FormulaC13H25NO9
Molecular Weight339.34 g/mol
Exact Mass339.15
IUPAC Name(2S,5S)-2-[(S)-[(2R,5R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol
SMILESCC1N[C@@H](C(O)C2C(O)[C@H](O)O[C@H]2C(O)CO)C(O)C(O)[C@H]1O
InChIInChI=1S/C13H25NO9/c1-3-7(17)11(21)10(20)6(14-3)8(18)5-9(19)13(22)23-12(5)4(16)2-15/h3-22H,2H2,1H3/t3?,4?,5?,6-,7-,8?,9?,10?,11?,12-,13+/m0/s1
InChIKeyDOKYISXMAFNNTJ-WWWVKJJYSA-N
XLogP-5.16
TPSA183.10 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.34
LogP ≤ 5-5.16
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze (2S,5S)-2-[(S)-[(2R,5R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[[(1R,2R,5R,6R,7R,8R)-6,7-dihydroxy-1,5-bis(hydroxymethyl)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72199476
(2S,3R,4S)-4-[(S)-(3,4-dihydroxypyrrolidin-2-yl)-hydroxymethyl]-6-(hydroxymethyl)oxane-2,3,5-triol
CID 44382346
(2S,4S)-4-[(S)-(3,4-dihydroxypyrrolidin-2-yl)-hydroxymethyl]-6-(hydroxymethyl)oxane-2,3,5-triol
CID 44382387
(2R,3S,4R,5R,6R)-6-[(2S,3R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol
CID 69751983
(3R,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-6-methyloxane-3,4,5-triol
CID 142927778
(2R,3R,4S,5S,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(fluoromethyl)oxane-3,4,5-triol
CID 142927779
(2R,3R,5S)-5-[(2R,5S,6S)-6-(fluoromethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]-6-(hydroxymethyl)oxane-3,4-diol
CID 163704780
N-[(2R,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]oxan-3-yl]acetamide
CID 101154106
Fucosyl glcnac
CID 129848257
(2R,5R)-6-[2-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]ethyl]oxane-2,3,4,5-tetrol
CID 134853723
(2S)-2-[2-[(2R,5R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]ethyl]pyrrolidine-3,4-diol
CID 134853754
(2S,5R)-2-[[(3S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]methyl]piperidine-3,4,5-triol
CID 134969640

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[(S)-[(2R,5R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol?
The IUPAC name of (2S,5S)-2-[(S)-[(2R,5R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol (CID 134969654) is (2S,5S)-2-[(S)-[(2R,5R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol.
What is the SMILES notation for (2S,5S)-2-[(S)-[(2R,5R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol?
The canonical SMILES for (2S,5S)-2-[(S)-[(2R,5R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol is CC1N[C@@H](C(O)C2C(O)[C@H](O)O[C@H]2C(O)CO)C(O)C(O)[C@H]1O.
What is the InChIKey of (2S,5S)-2-[(S)-[(2R,5R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol?
The InChIKey is DOKYISXMAFNNTJ-WWWVKJJYSA-N. The full InChI is InChI=1S/C13H25NO9/c1-3-7(17)11(21)10(20)6(14-3)8(18)5-9(19)13(22)23-12(5)4(16)2-15/h3-22H,2H2,1H3/t3?,4?,5?,6-,7-,8?,9?,10?,11?,12-,13+/m0/s1.
What are the key properties of (2S,5S)-2-[(S)-[(2R,5R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol?
(2S,5S)-2-[(S)-[(2R,5R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol has a molecular weight of 339.34 g/mol, XLogP of -5.16, 4 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[(S)-[(2R,5R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol is sourced from PubChem (CID 134969654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).