oxane-3-carbonyl oxane-3-carboperoxoate

C12H18O6 — CID 23083566

IUPACoxane-3-carbonyl oxane-3-carboperoxoate
SMILESO=C(OOC(=O)C1CCCOC1)C1CCCOC1
InChIInChI=1S/C12H18O6/c13-11(9-3-1-5-15-7-9)17-18-12(14)10-4-2-6-16-8-10/h9-10H,1-8H2
InChIKeyIJFKEIUILIUSEV-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.84
Rot. Bonds2

About oxane-3-carbonyl oxane-3-carboperoxoate

oxane-3-carbonyl oxane-3-carboperoxoate (PubChem CID 23083566) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is oxane-3-carbonyl oxane-3-carboperoxoate.

Molecular Properties

Compound Nameoxane-3-carbonyl oxane-3-carboperoxoate
PubChem CID23083566
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Nameoxane-3-carbonyl oxane-3-carboperoxoate
SMILESO=C(OOC(=O)C1CCCOC1)C1CCCOC1
InChIInChI=1S/C12H18O6/c13-11(9-3-1-5-15-7-9)17-18-12(14)10-4-2-6-16-8-10/h9-10H,1-8H2
InChIKeyIJFKEIUILIUSEV-UHFFFAOYSA-N
XLogP0.84
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze oxane-3-carbonyl oxane-3-carboperoxoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (3R)-oxane-3-carboxylate
CID 86306897
(3R)-oxane-3-carboxylic acid
CID 42554318
oxane-3-carboxamide
CID 22714381
pentyl oxane-3-carboxylate
CID 142409111
2-fluoro-2-methyl-1-(oxan-3-yl)propan-1-one
CID 130562345
2-bromo-1-(oxan-3-yl)ethanone
CID 75356444
(3R)-oxane-3-carbothioamide
CID 96581763
methyl 2-(oxan-3-yl)prop-2-enoate
CID 117266894
2-hydroxy-2-methyl-1-(oxan-3-yl)propan-1-one
CID 107136046
2,2-diethoxy-1-(oxan-3-yl)ethanone
CID 107135944
2-ethyl-2-methoxy-1-(oxan-3-yl)butan-1-one
CID 107136019
1-(oxan-3-yl)pentan-1-one
CID 65332332

Frequently Asked Questions

What is the IUPAC name of oxane-3-carbonyl oxane-3-carboperoxoate?
The IUPAC name of oxane-3-carbonyl oxane-3-carboperoxoate (CID 23083566) is oxane-3-carbonyl oxane-3-carboperoxoate.
What is the SMILES notation for oxane-3-carbonyl oxane-3-carboperoxoate?
The canonical SMILES for oxane-3-carbonyl oxane-3-carboperoxoate is O=C(OOC(=O)C1CCCOC1)C1CCCOC1.
What is the InChIKey of oxane-3-carbonyl oxane-3-carboperoxoate?
The InChIKey is IJFKEIUILIUSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c13-11(9-3-1-5-15-7-9)17-18-12(14)10-4-2-6-16-8-10/h9-10H,1-8H2.
What are the key properties of oxane-3-carbonyl oxane-3-carboperoxoate?
oxane-3-carbonyl oxane-3-carboperoxoate has a molecular weight of 258.27 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxane-3-carbonyl oxane-3-carboperoxoate is sourced from PubChem (CID 23083566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).