(2R,3S,4S,5S)-2-(hydroxymethyl)-5-methoxypiperidin-1-ium-3,4-diol chloride

C7H16ClNO4 — CID 10656232

IUPAC(2R,3S,4S,5S)-2-(hydroxymethyl)-5-methoxypiperidin-1-ium-3,4-diol chloride
SMILESCO[C@H]1C[NH2+][C@H](CO)[C@H](O)[C@@H]1O.[Cl-]
InChIInChI=1S/C7H15NO4.ClH/c1-12-5-2-8-4(3-9)6(10)7(5)11;/h4-11H,2-3H2,1H3;1H/t4-,5+,6+,7-;/m1./s1
InChIKeyYGCVEPIQTHSMEG-BZUDZRPRSA-N
MW213.66 g/mol
LogP-6.33
Rot. Bonds2

About (2R,3S,4S,5S)-2-(hydroxymethyl)-5-methoxypiperidin-1-ium-3,4-diol chloride

(2R,3S,4S,5S)-2-(hydroxymethyl)-5-methoxypiperidin-1-ium-3,4-diol chloride (PubChem CID 10656232) has the molecular formula C7H16ClNO4 and a molecular weight of 213.66 g/mol. Its IUPAC name is (2R,3S,4S,5S)-2-(hydroxymethyl)-5-methoxypiperidin-1-ium-3,4-diol chloride.

Molecular Properties

Compound Name(2R,3S,4S,5S)-2-(hydroxymethyl)-5-methoxypiperidin-1-ium-3,4-diol chloride
PubChem CID10656232
Molecular FormulaC7H16ClNO4
Molecular Weight213.66 g/mol
Exact Mass213.08
IUPAC Name(2R,3S,4S,5S)-2-(hydroxymethyl)-5-methoxypiperidin-1-ium-3,4-diol chloride
SMILESCO[C@H]1C[NH2+][C@H](CO)[C@H](O)[C@@H]1O.[Cl-]
InChIInChI=1S/C7H15NO4.ClH/c1-12-5-2-8-4(3-9)6(10)7(5)11;/h4-11H,2-3H2,1H3;1H/t4-,5+,6+,7-;/m1./s1
InChIKeyYGCVEPIQTHSMEG-BZUDZRPRSA-N
XLogP-6.33
TPSA86.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 5-6.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-ium-3,4-diol chloride
CID 11480856
4-(hydroxymethyl)-6-methoxycyclohexane-1,2,3-triol;methane
CID 159534501
(2R)-6-(hydroxymethyl)-4-methoxy-2-methyloxan-3-ol
CID 129171598
[(2S)-4-methoxy-3-methylpyrrolidin-2-yl]methanol
CID 90158081
4-methoxycyclohexane-1,2,3-triol
CID 54277163
(2R,3R,4R)-1-tert-butyl-2-(hydroxymethyl)-4-methoxypiperidin-3-ol;bis(yttrium)
CID 172518109
[(2R,3R,5S)-3,5-difluoropiperidin-1-ium-2-yl]methanol chloride
CID 134827926
(1R,2R,3S)-3-methoxycyclobutane-1,2-diol
CID 22814752
(2R,3R,4R,5S)-2-(hydroxymethyl)-4-methoxy-5-methylpyrrolidin-3-ol
CID 118449008
5-methoxyoxane-2,3,4-triol
CID 560177
(4R,5S)-6-(hydroxymethyl)-5-methoxy-2-methyloxane-3,4-diol
CID 122579164
(2R,3R,5S)-6-(hydroxymethyl)-5-methoxy-2-methyloxane-3,4-diol
CID 149339632

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-2-(hydroxymethyl)-5-methoxypiperidin-1-ium-3,4-diol chloride?
The IUPAC name of (2R,3S,4S,5S)-2-(hydroxymethyl)-5-methoxypiperidin-1-ium-3,4-diol chloride (CID 10656232) is (2R,3S,4S,5S)-2-(hydroxymethyl)-5-methoxypiperidin-1-ium-3,4-diol chloride.
What is the SMILES notation for (2R,3S,4S,5S)-2-(hydroxymethyl)-5-methoxypiperidin-1-ium-3,4-diol chloride?
The canonical SMILES for (2R,3S,4S,5S)-2-(hydroxymethyl)-5-methoxypiperidin-1-ium-3,4-diol chloride is CO[C@H]1C[NH2+][C@H](CO)[C@H](O)[C@@H]1O.[Cl-].
What is the InChIKey of (2R,3S,4S,5S)-2-(hydroxymethyl)-5-methoxypiperidin-1-ium-3,4-diol chloride?
The InChIKey is YGCVEPIQTHSMEG-BZUDZRPRSA-N. The full InChI is InChI=1S/C7H15NO4.ClH/c1-12-5-2-8-4(3-9)6(10)7(5)11;/h4-11H,2-3H2,1H3;1H/t4-,5+,6+,7-;/m1./s1.
What are the key properties of (2R,3S,4S,5S)-2-(hydroxymethyl)-5-methoxypiperidin-1-ium-3,4-diol chloride?
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-methoxypiperidin-1-ium-3,4-diol chloride has a molecular weight of 213.66 g/mol, XLogP of -6.33, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-2-(hydroxymethyl)-5-methoxypiperidin-1-ium-3,4-diol chloride is sourced from PubChem (CID 10656232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).