(3R,4R,5R)-5-[(1R)-1-hydroxy-2-[(3R,4S,5S)-4-hydroxy-5-methylsulfanylpiperidin-3-yl]oxyethyl]piperidine-3,4-diol

C13H26N2O5S — CID 139513569

IUPAC(3R,4R,5R)-5-[(1R)-1-hydroxy-2-[(3R,4S,5S)-4-hydroxy-5-methylsulfanylpiperidin-3-yl]oxyethyl]piperidine-3,4-diol
SMILESCS[C@H]1CNC[C@@H](OC[C@H](O)[C@H]2CNC[C@@H](O)[C@@H]2O)[C@@H]1O
InChIInChI=1S/C13H26N2O5S/c1-21-11-5-15-4-10(13(11)19)20-6-9(17)7-2-14-3-8(16)12(7)18/h7-19H,2-6H2,1H3/t7-,8-,9+,10-,11+,12-,13+/m1/s1
InChIKeyRYJUHEYUDLUVGU-FCHWPNNZSA-N
MW322.43 g/mol
LogP-2.63
Rot. Bonds5

About (3R,4R,5R)-5-[(1R)-1-hydroxy-2-[(3R,4S,5S)-4-hydroxy-5-methylsulfanylpiperidin-3-yl]oxyethyl]piperidine-3,4-diol

(3R,4R,5R)-5-[(1R)-1-hydroxy-2-[(3R,4S,5S)-4-hydroxy-5-methylsulfanylpiperidin-3-yl]oxyethyl]piperidine-3,4-diol (PubChem CID 139513569) has the molecular formula C13H26N2O5S and a molecular weight of 322.43 g/mol. Its IUPAC name is (3R,4R,5R)-5-[(1R)-1-hydroxy-2-[(3R,4S,5S)-4-hydroxy-5-methylsulfanylpiperidin-3-yl]oxyethyl]piperidine-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5R)-5-[(1R)-1-hydroxy-2-[(3R,4S,5S)-4-hydroxy-5-methylsulfanylpiperidin-3-yl]oxyethyl]piperidine-3,4-diol
PubChem CID139513569
Molecular FormulaC13H26N2O5S
Molecular Weight322.43 g/mol
Exact Mass322.16
IUPAC Name(3R,4R,5R)-5-[(1R)-1-hydroxy-2-[(3R,4S,5S)-4-hydroxy-5-methylsulfanylpiperidin-3-yl]oxyethyl]piperidine-3,4-diol
SMILESCS[C@H]1CNC[C@@H](OC[C@H](O)[C@H]2CNC[C@@H](O)[C@@H]2O)[C@@H]1O
InChIInChI=1S/C13H26N2O5S/c1-21-11-5-15-4-10(13(11)19)20-6-9(17)7-2-14-3-8(16)12(7)18/h7-19H,2-6H2,1H3/t7-,8-,9+,10-,11+,12-,13+/m1/s1
InChIKeyRYJUHEYUDLUVGU-FCHWPNNZSA-N
XLogP-2.63
TPSA114.21 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.43
LogP ≤ 5-2.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-5-[(1R)-1-hydroxy-2-[(3R,4S,5S)-4-hydroxy-5-methylsulfanylpiperidin-3-yl]oxyethyl]piperidine-3,4-diol?
The IUPAC name of (3R,4R,5R)-5-[(1R)-1-hydroxy-2-[(3R,4S,5S)-4-hydroxy-5-methylsulfanylpiperidin-3-yl]oxyethyl]piperidine-3,4-diol (CID 139513569) is (3R,4R,5R)-5-[(1R)-1-hydroxy-2-[(3R,4S,5S)-4-hydroxy-5-methylsulfanylpiperidin-3-yl]oxyethyl]piperidine-3,4-diol.
What is the SMILES notation for (3R,4R,5R)-5-[(1R)-1-hydroxy-2-[(3R,4S,5S)-4-hydroxy-5-methylsulfanylpiperidin-3-yl]oxyethyl]piperidine-3,4-diol?
The canonical SMILES for (3R,4R,5R)-5-[(1R)-1-hydroxy-2-[(3R,4S,5S)-4-hydroxy-5-methylsulfanylpiperidin-3-yl]oxyethyl]piperidine-3,4-diol is CS[C@H]1CNC[C@@H](OC[C@H](O)[C@H]2CNC[C@@H](O)[C@@H]2O)[C@@H]1O.
What is the InChIKey of (3R,4R,5R)-5-[(1R)-1-hydroxy-2-[(3R,4S,5S)-4-hydroxy-5-methylsulfanylpiperidin-3-yl]oxyethyl]piperidine-3,4-diol?
The InChIKey is RYJUHEYUDLUVGU-FCHWPNNZSA-N. The full InChI is InChI=1S/C13H26N2O5S/c1-21-11-5-15-4-10(13(11)19)20-6-9(17)7-2-14-3-8(16)12(7)18/h7-19H,2-6H2,1H3/t7-,8-,9+,10-,11+,12-,13+/m1/s1.
What are the key properties of (3R,4R,5R)-5-[(1R)-1-hydroxy-2-[(3R,4S,5S)-4-hydroxy-5-methylsulfanylpiperidin-3-yl]oxyethyl]piperidine-3,4-diol?
(3R,4R,5R)-5-[(1R)-1-hydroxy-2-[(3R,4S,5S)-4-hydroxy-5-methylsulfanylpiperidin-3-yl]oxyethyl]piperidine-3,4-diol has a molecular weight of 322.43 g/mol, XLogP of -2.63, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-5-[(1R)-1-hydroxy-2-[(3R,4S,5S)-4-hydroxy-5-methylsulfanylpiperidin-3-yl]oxyethyl]piperidine-3,4-diol is sourced from PubChem (CID 139513569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).