(2R,3R,4R,5R)-5-(hydroxymethyl)-6-azoniaspiro[5.5]undecane-2,3,4-triol bromide

C11H22BrNO4 — CID 72943413

IUPAC(2R,3R,4R,5R)-5-(hydroxymethyl)-6-azoniaspiro[5.5]undecane-2,3,4-triol bromide
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)C[N+]12CCCCC2.[Br-]
InChIInChI=1S/C11H22NO4.BrH/c13-7-8-10(15)11(16)9(14)6-12(8)4-2-1-3-5-12;/h8-11,13-16H,1-7H2;1H/q+1;/p-1/t8-,9-,10-,11-;/m1./s1
InChIKeyMTNGUJYXWVCTCO-PSQZEURLSA-M
MW312.20 g/mol
LogP-4.55
Rot. Bonds1

About (2R,3R,4R,5R)-5-(hydroxymethyl)-6-azoniaspiro[5.5]undecane-2,3,4-triol bromide

(2R,3R,4R,5R)-5-(hydroxymethyl)-6-azoniaspiro[5.5]undecane-2,3,4-triol bromide (PubChem CID 72943413) has the molecular formula C11H22BrNO4 and a molecular weight of 312.20 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(hydroxymethyl)-6-azoniaspiro[5.5]undecane-2,3,4-triol bromide.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-(hydroxymethyl)-6-azoniaspiro[5.5]undecane-2,3,4-triol bromide
PubChem CID72943413
Molecular FormulaC11H22BrNO4
Molecular Weight312.20 g/mol
Exact Mass311.07
IUPAC Name(2R,3R,4R,5R)-5-(hydroxymethyl)-6-azoniaspiro[5.5]undecane-2,3,4-triol bromide
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)C[N+]12CCCCC2.[Br-]
InChIInChI=1S/C11H22NO4.BrH/c13-7-8-10(15)11(16)9(14)6-12(8)4-2-1-3-5-12;/h8-11,13-16H,1-7H2;1H/q+1;/p-1/t8-,9-,10-,11-;/m1./s1
InChIKeyMTNGUJYXWVCTCO-PSQZEURLSA-M
XLogP-4.55
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 5-4.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5R)-5-(hydroxymethyl)-6-azoniaspiro[5.5]undecane-2,3,4-triol bromide with MolForge

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Related Compounds

(1S,2S,3S,4S)-1,4-bis(hydroxymethyl)-5-azoniaspiro[4.4]nonane-2,3-diol
CID 72943542
(2S,3R,4R,5S)-2-(hydroxymethyl)selenane-3,4,5-triol
CID 57331700
(2S,3R,4S,5R)-2-(hydroxymethyl)selenane-3,4,5-triol
CID 57331690
(1S,2S,3R,4R)-4-(hydroxymethyl)cyclopentane-1,2,3-triol
CID 10920662
4-azoniaspiro[3.5]nonan-2-ol chloride
CID 658522
(1S,3R,4R)-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 176819979
(1S,2S,3S,4S,5R)-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 11332802
(1R,2R,3R,4S)-4-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 6102431
benzene;cyclohexane;ethane-1,2-diol;hydrate
CID 174709660
(1S,2S,3S)-3-(hydroxymethyl)cyclohexane-1,2-diol
CID 161165150
(2S,3R,4R,5R)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 6102335
5-azoniaspiro[4.5]decan-3-ol
CID 152942581

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-(hydroxymethyl)-6-azoniaspiro[5.5]undecane-2,3,4-triol bromide?
The IUPAC name of (2R,3R,4R,5R)-5-(hydroxymethyl)-6-azoniaspiro[5.5]undecane-2,3,4-triol bromide (CID 72943413) is (2R,3R,4R,5R)-5-(hydroxymethyl)-6-azoniaspiro[5.5]undecane-2,3,4-triol bromide.
What is the SMILES notation for (2R,3R,4R,5R)-5-(hydroxymethyl)-6-azoniaspiro[5.5]undecane-2,3,4-triol bromide?
The canonical SMILES for (2R,3R,4R,5R)-5-(hydroxymethyl)-6-azoniaspiro[5.5]undecane-2,3,4-triol bromide is OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)C[N+]12CCCCC2.[Br-].
What is the InChIKey of (2R,3R,4R,5R)-5-(hydroxymethyl)-6-azoniaspiro[5.5]undecane-2,3,4-triol bromide?
The InChIKey is MTNGUJYXWVCTCO-PSQZEURLSA-M. The full InChI is InChI=1S/C11H22NO4.BrH/c13-7-8-10(15)11(16)9(14)6-12(8)4-2-1-3-5-12;/h8-11,13-16H,1-7H2;1H/q+1;/p-1/t8-,9-,10-,11-;/m1./s1.
What are the key properties of (2R,3R,4R,5R)-5-(hydroxymethyl)-6-azoniaspiro[5.5]undecane-2,3,4-triol bromide?
(2R,3R,4R,5R)-5-(hydroxymethyl)-6-azoniaspiro[5.5]undecane-2,3,4-triol bromide has a molecular weight of 312.20 g/mol, XLogP of -4.55, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-(hydroxymethyl)-6-azoniaspiro[5.5]undecane-2,3,4-triol bromide is sourced from PubChem (CID 72943413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).