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

C14H27NO9 — CID 134969642

IUPAC(2S,5S)-2-[(R)-[(2S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol
SMILESCO[C@@H]1O[C@H](C(O)CO)C(C(O)[C@@H]2NC(C)[C@H](O)C(O)C2O)C1O
InChIInChI=1S/C14H27NO9/c1-4-8(18)12(22)11(21)7(15-4)9(19)6-10(20)14(23-2)24-13(6)5(17)3-16/h4-22H,3H2,1-2H3/t4?,5?,6?,7-,8-,9?,10?,11?,12?,13+,14+/m0/s1
InChIKeyQHYZHCIIRIGNGI-DUBRUWHZSA-N
MW353.37 g/mol
LogP-4.51
Rot. Bonds5

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

(2S,5S)-2-[(R)-[(2S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol (PubChem CID 134969642) has the molecular formula C14H27NO9 and a molecular weight of 353.37 g/mol. Its IUPAC name is (2S,5S)-2-[(R)-[(2S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,5S)-2-[(R)-[(2S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol
PubChem CID134969642
Molecular FormulaC14H27NO9
Molecular Weight353.37 g/mol
Exact Mass353.17
IUPAC Name(2S,5S)-2-[(R)-[(2S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol
SMILESCO[C@@H]1O[C@H](C(O)CO)C(C(O)[C@@H]2NC(C)[C@H](O)C(O)C2O)C1O
InChIInChI=1S/C14H27NO9/c1-4-8(18)12(22)11(21)7(15-4)9(19)6-10(20)14(23-2)24-13(6)5(17)3-16/h4-22H,3H2,1-2H3/t4?,5?,6?,7-,8-,9?,10?,11?,12?,13+,14+/m0/s1
InChIKeyQHYZHCIIRIGNGI-DUBRUWHZSA-N
XLogP-4.51
TPSA172.10 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.37
LogP ≤ 5-4.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(2R,3R,4S,5R)-2-[(2S)-2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-hydroxyethoxy]oxane-3,4,5-triol
CID 15489823
(2R,3R,4S,5S,6R)-2-[(2S)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162959756
(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,6S)-3-[(2R,3R,4R,5S,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]-6-[(2S,3R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxane-3,4,5-triol
CID 68442610
(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
2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluoro-12-(oxolan-3-yl)dodecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170682657
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

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[(R)-[(2S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol?
The IUPAC name of (2S,5S)-2-[(R)-[(2S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol (CID 134969642) is (2S,5S)-2-[(R)-[(2S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol.
What is the SMILES notation for (2S,5S)-2-[(R)-[(2S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol?
The canonical SMILES for (2S,5S)-2-[(R)-[(2S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol is CO[C@@H]1O[C@H](C(O)CO)C(C(O)[C@@H]2NC(C)[C@H](O)C(O)C2O)C1O.
What is the InChIKey of (2S,5S)-2-[(R)-[(2S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol?
The InChIKey is QHYZHCIIRIGNGI-DUBRUWHZSA-N. The full InChI is InChI=1S/C14H27NO9/c1-4-8(18)12(22)11(21)7(15-4)9(19)6-10(20)14(23-2)24-13(6)5(17)3-16/h4-22H,3H2,1-2H3/t4?,5?,6?,7-,8-,9?,10?,11?,12?,13+,14+/m0/s1.
What are the key properties of (2S,5S)-2-[(R)-[(2S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol?
(2S,5S)-2-[(R)-[(2S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol has a molecular weight of 353.37 g/mol, XLogP of -4.51, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[(R)-[(2S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol is sourced from PubChem (CID 134969642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).