(3R,4R)-3,4-ditert-butyl-1-oxidodioxetan-1-ium

C10H20O3 — CID 135083171

IUPAC(3R,4R)-3,4-ditert-butyl-1-oxidodioxetan-1-ium
SMILESCC(C)(C)[C@@H]1[C@@H](C(C)(C)C)O[O+]1[O-]
InChIInChI=1S/C10H20O3/c1-9(2,3)7-8(10(4,5)6)13(11)12-7/h7-8H,1-6H3/t7-,8-/m0/s1
InChIKeyONSWXYLURDVMFD-YUMQZZPRSA-N
MW188.27 g/mol
LogP1.59
Rot. Bonds

About (3R,4R)-3,4-ditert-butyl-1-oxidodioxetan-1-ium

(3R,4R)-3,4-ditert-butyl-1-oxidodioxetan-1-ium (PubChem CID 135083171) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is (3R,4R)-3,4-ditert-butyl-1-oxidodioxetan-1-ium.

Molecular Properties

Compound Name(3R,4R)-3,4-ditert-butyl-1-oxidodioxetan-1-ium
PubChem CID135083171
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name(3R,4R)-3,4-ditert-butyl-1-oxidodioxetan-1-ium
SMILESCC(C)(C)[C@@H]1[C@@H](C(C)(C)C)O[O+]1[O-]
InChIInChI=1S/C10H20O3/c1-9(2,3)7-8(10(4,5)6)13(11)12-7/h7-8H,1-6H3/t7-,8-/m0/s1
InChIKeyONSWXYLURDVMFD-YUMQZZPRSA-N
XLogP1.59
TPSA34.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,4R)-3,4-ditert-butyl-1-oxidodioxetan-1-ium 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 (3R,4R)-3,4-ditert-butyl-1-oxidodioxetan-1-ium?
The IUPAC name of (3R,4R)-3,4-ditert-butyl-1-oxidodioxetan-1-ium (CID 135083171) is (3R,4R)-3,4-ditert-butyl-1-oxidodioxetan-1-ium.
What is the SMILES notation for (3R,4R)-3,4-ditert-butyl-1-oxidodioxetan-1-ium?
The canonical SMILES for (3R,4R)-3,4-ditert-butyl-1-oxidodioxetan-1-ium is CC(C)(C)[C@@H]1[C@@H](C(C)(C)C)O[O+]1[O-].
What is the InChIKey of (3R,4R)-3,4-ditert-butyl-1-oxidodioxetan-1-ium?
The InChIKey is ONSWXYLURDVMFD-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H20O3/c1-9(2,3)7-8(10(4,5)6)13(11)12-7/h7-8H,1-6H3/t7-,8-/m0/s1.
What are the key properties of (3R,4R)-3,4-ditert-butyl-1-oxidodioxetan-1-ium?
(3R,4R)-3,4-ditert-butyl-1-oxidodioxetan-1-ium has a molecular weight of 188.27 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3,4-ditert-butyl-1-oxidodioxetan-1-ium is sourced from PubChem (CID 135083171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).