5a-hydroperoxy-9a-methyl-3-phenyl-6,7,8,9-tetrahydrobenzo[f][1,2,4,5]tetraoxepine

C14H18O6 — CID 10755319

IUPAC5a-hydroperoxy-9a-methyl-3-phenyl-6,7,8,9-tetrahydrobenzo[f][1,2,4,5]tetraoxepine
SMILESCC12CCCCC1(OO)OOC(c1ccccc1)OO2
InChIInChI=1S/C14H18O6/c1-13-9-5-6-10-14(13,18-15)20-17-12(16-19-13)11-7-3-2-4-8-11/h2-4,7-8,12,15H,5-6,9-10H2,1H3
InChIKeyNMDWLSTZGSQQGT-UHFFFAOYSA-N
MW282.29 g/mol
LogP3.11
Rot. Bonds2

About 5a-hydroperoxy-9a-methyl-3-phenyl-6,7,8,9-tetrahydrobenzo[f][1,2,4,5]tetraoxepine

5a-hydroperoxy-9a-methyl-3-phenyl-6,7,8,9-tetrahydrobenzo[f][1,2,4,5]tetraoxepine (PubChem CID 10755319) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 5a-hydroperoxy-9a-methyl-3-phenyl-6,7,8,9-tetrahydrobenzo[f][1,2,4,5]tetraoxepine.

Molecular Properties

Compound Name5a-hydroperoxy-9a-methyl-3-phenyl-6,7,8,9-tetrahydrobenzo[f][1,2,4,5]tetraoxepine
PubChem CID10755319
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name5a-hydroperoxy-9a-methyl-3-phenyl-6,7,8,9-tetrahydrobenzo[f][1,2,4,5]tetraoxepine
SMILESCC12CCCCC1(OO)OOC(c1ccccc1)OO2
InChIInChI=1S/C14H18O6/c1-13-9-5-6-10-14(13,18-15)20-17-12(16-19-13)11-7-3-2-4-8-11/h2-4,7-8,12,15H,5-6,9-10H2,1H3
InChIKeyNMDWLSTZGSQQGT-UHFFFAOYSA-N
XLogP3.11
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 53.11
H-Bond Donors ≤ 51
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 5a-hydroperoxy-9a-methyl-3-phenyl-6,7,8,9-tetrahydrobenzo[f][1,2,4,5]tetraoxepine 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

3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane
CID 10847398
9-methyl-3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane
CID 11161025
5-phenyltetraoxolane
CID 102034769
1-methyl-2-phenylcyclopentan-1-ol
CID 102035822
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815
(1S)-4,4-dimethyl-1-phenyl-2-oxaspiro[5.5]undecane-3,5-dione
CID 706721
[(1R,2S)-1-methyl-2-phenylcyclopropyl]methanol
CID 10607081
[4-(1-methylcyclohexyl)oxycarbonyloxyphenyl]-phenyliodanium
CID 89022191
5-(dimethoxymethyl)-5-methyl-2-phenyl-1,3-dioxane
CID 11207486
ethyl (1R,2S)-3a-hydroxy-7a-methyl-3-oxo-1-phenyl-1,2,4,5,6,7-hexahydroindene-2-carboxylate
CID 177493718
1-[(3S)-4-[(1-hydroxycyclohexyl)methyl]-3-phenylpiperazin-1-yl]ethanone
CID 125008540
[(2S)-2-methyl-3-phenyloxiran-2-yl]methanol
CID 146013976

Frequently Asked Questions

What is the IUPAC name of 5a-hydroperoxy-9a-methyl-3-phenyl-6,7,8,9-tetrahydrobenzo[f][1,2,4,5]tetraoxepine?
The IUPAC name of 5a-hydroperoxy-9a-methyl-3-phenyl-6,7,8,9-tetrahydrobenzo[f][1,2,4,5]tetraoxepine (CID 10755319) is 5a-hydroperoxy-9a-methyl-3-phenyl-6,7,8,9-tetrahydrobenzo[f][1,2,4,5]tetraoxepine.
What is the SMILES notation for 5a-hydroperoxy-9a-methyl-3-phenyl-6,7,8,9-tetrahydrobenzo[f][1,2,4,5]tetraoxepine?
The canonical SMILES for 5a-hydroperoxy-9a-methyl-3-phenyl-6,7,8,9-tetrahydrobenzo[f][1,2,4,5]tetraoxepine is CC12CCCCC1(OO)OOC(c1ccccc1)OO2.
What is the InChIKey of 5a-hydroperoxy-9a-methyl-3-phenyl-6,7,8,9-tetrahydrobenzo[f][1,2,4,5]tetraoxepine?
The InChIKey is NMDWLSTZGSQQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-13-9-5-6-10-14(13,18-15)20-17-12(16-19-13)11-7-3-2-4-8-11/h2-4,7-8,12,15H,5-6,9-10H2,1H3.
What are the key properties of 5a-hydroperoxy-9a-methyl-3-phenyl-6,7,8,9-tetrahydrobenzo[f][1,2,4,5]tetraoxepine?
5a-hydroperoxy-9a-methyl-3-phenyl-6,7,8,9-tetrahydrobenzo[f][1,2,4,5]tetraoxepine has a molecular weight of 282.29 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5a-hydroperoxy-9a-methyl-3-phenyl-6,7,8,9-tetrahydrobenzo[f][1,2,4,5]tetraoxepine is sourced from PubChem (CID 10755319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).