(3aR,6aR)-3-hexyl-2-oxido-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-2-ium

C12H21NO2 — CID 101413258

IUPAC(3aR,6aR)-3-hexyl-2-oxido-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-2-ium
SMILESCCCCCCC1=[N+]([O-])O[C@@H]2CCC[C@H]12
InChIInChI=1S/C12H21NO2/c1-2-3-4-5-8-11-10-7-6-9-12(10)15-13(11)14/h10,12H,2-9H2,1H3/t10-,12-/m1/s1
InChIKeyVMTJFCKOLCEXLZ-ZYHUDNBSSA-N
MW211.30 g/mol
LogP3.02
Rot. Bonds5

About (3aR,6aR)-3-hexyl-2-oxido-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-2-ium

(3aR,6aR)-3-hexyl-2-oxido-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-2-ium (PubChem CID 101413258) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (3aR,6aR)-3-hexyl-2-oxido-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-2-ium.

Molecular Properties

Compound Name(3aR,6aR)-3-hexyl-2-oxido-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-2-ium
PubChem CID101413258
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(3aR,6aR)-3-hexyl-2-oxido-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-2-ium
SMILESCCCCCCC1=[N+]([O-])O[C@@H]2CCC[C@H]12
InChIInChI=1S/C12H21NO2/c1-2-3-4-5-8-11-10-7-6-9-12(10)15-13(11)14/h10,12H,2-9H2,1H3/t10-,12-/m1/s1
InChIKeyVMTJFCKOLCEXLZ-ZYHUDNBSSA-N
XLogP3.02
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-hexyl-2-oxido-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-2-ium?
The IUPAC name of (3aR,6aR)-3-hexyl-2-oxido-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-2-ium (CID 101413258) is (3aR,6aR)-3-hexyl-2-oxido-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-2-ium.
What is the SMILES notation for (3aR,6aR)-3-hexyl-2-oxido-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-2-ium?
The canonical SMILES for (3aR,6aR)-3-hexyl-2-oxido-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-2-ium is CCCCCCC1=[N+]([O-])O[C@@H]2CCC[C@H]12.
What is the InChIKey of (3aR,6aR)-3-hexyl-2-oxido-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-2-ium?
The InChIKey is VMTJFCKOLCEXLZ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H21NO2/c1-2-3-4-5-8-11-10-7-6-9-12(10)15-13(11)14/h10,12H,2-9H2,1H3/t10-,12-/m1/s1.
What are the key properties of (3aR,6aR)-3-hexyl-2-oxido-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-2-ium?
(3aR,6aR)-3-hexyl-2-oxido-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-2-ium has a molecular weight of 211.30 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-hexyl-2-oxido-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-2-ium is sourced from PubChem (CID 101413258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).