(2S,5S)-2-[hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidine-3,4,5-triol

C13H25NO9 — CID 137301084

IUPAC(2S,5S)-2-[hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidine-3,4,5-triol
SMILESCC1N[C@@H](C(O)C2C(O)[C@H](O)OC(CO)[C@@H]2O)C(O)C(O)[C@H]1O
InChIInChI=1S/C13H25NO9/c1-3-7(16)12(21)11(20)6(14-3)9(18)5-8(17)4(2-15)23-13(22)10(5)19/h3-22H,2H2,1H3/t3?,4?,5?,6-,7-,8-,9?,10?,11?,12?,13+/m0/s1
InChIKeyYYLIPIZSWXIBMO-MQNDBOPNSA-N
MW339.34 g/mol
LogP-5.16
Rot. Bonds3

About (2S,5S)-2-[hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidine-3,4,5-triol

(2S,5S)-2-[hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidine-3,4,5-triol (PubChem CID 137301084) has the molecular formula C13H25NO9 and a molecular weight of 339.34 g/mol. Its IUPAC name is (2S,5S)-2-[hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,5S)-2-[hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidine-3,4,5-triol
PubChem CID137301084
Molecular FormulaC13H25NO9
Molecular Weight339.34 g/mol
Exact Mass339.15
IUPAC Name(2S,5S)-2-[hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidine-3,4,5-triol
SMILESCC1N[C@@H](C(O)C2C(O)[C@H](O)OC(CO)[C@@H]2O)C(O)C(O)[C@H]1O
InChIInChI=1S/C13H25NO9/c1-3-7(16)12(21)11(20)6(14-3)9(18)5-8(17)4(2-15)23-13(22)10(5)19/h3-22H,2H2,1H3/t3?,4?,5?,6-,7-,8-,9?,10?,11?,12?,13+/m0/s1
InChIKeyYYLIPIZSWXIBMO-MQNDBOPNSA-N
XLogP-5.16
TPSA183.10 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds3
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

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Related Compounds

(3R,4S,5R,6R)-4-[(S)-[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]-hydroxymethyl]-6-(hydroxymethyl)oxane-2,3,5-triol
CID 10803800
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 59445439
(2S,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971007
(3R,4S,5S,6R)-6-((15O)oxidanylmethyl)oxane-2,3,4,5-tetrol
CID 11492034
(2S,3S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 125309563
(2R,3R,4S,5R,6R)-6-(hydroxy(113C)methyl)oxane-2,3,4,5-tetrol
CID 11344362
(2S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 156615593
(2S)-4-(hydroxymethyl)oxetane-2,3-diol
CID 130341188
(3R,4S,5R,6S)-6-(hydroxymethyl)-5-[(R)-hydroxy-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxane-2,3,4-triol
CID 10338325
(3R,4S,5R,6S)-6-(hydroxymethyl)-5-[(S)-hydroxy-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxane-2,3,4-triol
CID 10021145
ethanol;(2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 167433871
(2S,3R,5S)-6-(hydroxymethyl)-4-methyloxane-2,3,5-triol
CID 148775123

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidine-3,4,5-triol?
The IUPAC name of (2S,5S)-2-[hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidine-3,4,5-triol (CID 137301084) is (2S,5S)-2-[hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidine-3,4,5-triol.
What is the SMILES notation for (2S,5S)-2-[hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidine-3,4,5-triol?
The canonical SMILES for (2S,5S)-2-[hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidine-3,4,5-triol is CC1N[C@@H](C(O)C2C(O)[C@H](O)OC(CO)[C@@H]2O)C(O)C(O)[C@H]1O.
What is the InChIKey of (2S,5S)-2-[hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidine-3,4,5-triol?
The InChIKey is YYLIPIZSWXIBMO-MQNDBOPNSA-N. The full InChI is InChI=1S/C13H25NO9/c1-3-7(16)12(21)11(20)6(14-3)9(18)5-8(17)4(2-15)23-13(22)10(5)19/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-[hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidine-3,4,5-triol?
(2S,5S)-2-[hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidine-3,4,5-triol has a molecular weight of 339.34 g/mol, XLogP of -5.16, 3 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidine-3,4,5-triol is sourced from PubChem (CID 137301084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).