[(3aR,4R,5R,6R,6aS)-4,5-dihydroxy-6-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-2-ylidene]-dimethylazanium

C9H17N2O4+ — CID 23255680

IUPAC[(3aR,4R,5R,6R,6aS)-4,5-dihydroxy-6-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-2-ylidene]-dimethylazanium
SMILESC[N+](C)=C1N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1
InChIInChI=1S/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,3H2,1-2H3/p+1/t4-,5-,6-,7-,8+/m1/s1
InChIKeyMKJAYSJDHSEFRI-PVFLNQBWSA-O
MW217.24 g/mol
LogP-2.68
Rot. Bonds1

About [(3aR,4R,5R,6R,6aS)-4,5-dihydroxy-6-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-2-ylidene]-dimethylazanium

[(3aR,4R,5R,6R,6aS)-4,5-dihydroxy-6-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-2-ylidene]-dimethylazanium (PubChem CID 23255680) has the molecular formula C9H17N2O4+ and a molecular weight of 217.24 g/mol. Its IUPAC name is [(3aR,4R,5R,6R,6aS)-4,5-dihydroxy-6-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-2-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[(3aR,4R,5R,6R,6aS)-4,5-dihydroxy-6-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-2-ylidene]-dimethylazanium
PubChem CID23255680
Molecular FormulaC9H17N2O4+
Molecular Weight217.24 g/mol
Exact Mass217.12
IUPAC Name[(3aR,4R,5R,6R,6aS)-4,5-dihydroxy-6-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-2-ylidene]-dimethylazanium
SMILESC[N+](C)=C1N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1
InChIInChI=1S/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,3H2,1-2H3/p+1/t4-,5-,6-,7-,8+/m1/s1
InChIKeyMKJAYSJDHSEFRI-PVFLNQBWSA-O
XLogP-2.68
TPSA84.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 5-2.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(3aR,4R,5R,6R,6aS)-4,5-dihydroxy-6-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-2-ylidene]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,6R,6aS)-4,5-dihydroxy-6-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-2-ylidene]-dimethylazanium?
The IUPAC name of [(3aR,4R,5R,6R,6aS)-4,5-dihydroxy-6-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-2-ylidene]-dimethylazanium (CID 23255680) is [(3aR,4R,5R,6R,6aS)-4,5-dihydroxy-6-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-2-ylidene]-dimethylazanium.
What is the SMILES notation for [(3aR,4R,5R,6R,6aS)-4,5-dihydroxy-6-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-2-ylidene]-dimethylazanium?
The canonical SMILES for [(3aR,4R,5R,6R,6aS)-4,5-dihydroxy-6-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-2-ylidene]-dimethylazanium is C[N+](C)=C1N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1.
What is the InChIKey of [(3aR,4R,5R,6R,6aS)-4,5-dihydroxy-6-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-2-ylidene]-dimethylazanium?
The InChIKey is MKJAYSJDHSEFRI-PVFLNQBWSA-O. The full InChI is InChI=1S/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,3H2,1-2H3/p+1/t4-,5-,6-,7-,8+/m1/s1.
What are the key properties of [(3aR,4R,5R,6R,6aS)-4,5-dihydroxy-6-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-2-ylidene]-dimethylazanium?
[(3aR,4R,5R,6R,6aS)-4,5-dihydroxy-6-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-2-ylidene]-dimethylazanium has a molecular weight of 217.24 g/mol, XLogP of -2.68, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,6R,6aS)-4,5-dihydroxy-6-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-2-ylidene]-dimethylazanium is sourced from PubChem (CID 23255680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).