(2S,3S,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C12H24NO8+ — CID 117072320

IUPAC(2S,3S,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1C[NH2+]C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
InChIInChI=1S/C12H23NO8/c14-3-5-1-13-2-6(8(5)16)20-12-11(19)10(18)9(17)7(4-15)21-12/h5-19H,1-4H2/p+1/t5-,6-,7-,8-,9-,10+,11+,12+/m1/s1
InChIKeyBEXVSXHKIARRKH-FXHNZKDYSA-O
MW310.32 g/mol
LogP-5.28
Rot. Bonds4

About (2S,3S,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 117072320) has the molecular formula C12H24NO8+ and a molecular weight of 310.32 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID117072320
Molecular FormulaC12H24NO8+
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name(2S,3S,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1C[NH2+]C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
InChIInChI=1S/C12H23NO8/c14-3-5-1-13-2-6(8(5)16)20-12-11(19)10(18)9(17)7(4-15)21-12/h5-19H,1-4H2/p+1/t5-,6-,7-,8-,9-,10+,11+,12+/m1/s1
InChIKeyBEXVSXHKIARRKH-FXHNZKDYSA-O
XLogP-5.28
TPSA156.45 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.32
LogP ≤ 5-5.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 117072320) is (2S,3S,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1C[NH2+]C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BEXVSXHKIARRKH-FXHNZKDYSA-O. The full InChI is InChI=1S/C12H23NO8/c14-3-5-1-13-2-6(8(5)16)20-12-11(19)10(18)9(17)7(4-15)21-12/h5-19H,1-4H2/p+1/t5-,6-,7-,8-,9-,10+,11+,12+/m1/s1.
What are the key properties of (2S,3S,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 310.32 g/mol, XLogP of -5.28, 4 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 117072320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).