(3S,5S)-3-ethyl-5-(3-methylphenyl)-1,2,4-trioxolane

C11H14O3 — CID 131847979

IUPAC(3S,5S)-3-ethyl-5-(3-methylphenyl)-1,2,4-trioxolane
SMILESCC[C@@H]1OO[C@@H](c2cccc(C)c2)O1
InChIInChI=1S/C11H14O3/c1-3-10-12-11(14-13-10)9-6-4-5-8(2)7-9/h4-7,10-11H,3H2,1-2H3/t10-,11-/m0/s1
InChIKeyOFRJWOHRSHHULZ-QWRGUYRKSA-N
MW194.23 g/mol
LogP2.71
Rot. Bonds2

About (3S,5S)-3-ethyl-5-(3-methylphenyl)-1,2,4-trioxolane

(3S,5S)-3-ethyl-5-(3-methylphenyl)-1,2,4-trioxolane (PubChem CID 131847979) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (3S,5S)-3-ethyl-5-(3-methylphenyl)-1,2,4-trioxolane.

Molecular Properties

Compound Name(3S,5S)-3-ethyl-5-(3-methylphenyl)-1,2,4-trioxolane
PubChem CID131847979
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(3S,5S)-3-ethyl-5-(3-methylphenyl)-1,2,4-trioxolane
SMILESCC[C@@H]1OO[C@@H](c2cccc(C)c2)O1
InChIInChI=1S/C11H14O3/c1-3-10-12-11(14-13-10)9-6-4-5-8(2)7-9/h4-7,10-11H,3H2,1-2H3/t10-,11-/m0/s1
InChIKeyOFRJWOHRSHHULZ-QWRGUYRKSA-N
XLogP2.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethylphenyl)-6-(3-methylphenyl)-1,2,4,5-tetraoxane
CID 45273316
2-methyl-3-(3-methylphenyl)oxirane
CID 72951776
4-(chloromethyl)-2-(3-methylphenyl)-1,3-dioxolane
CID 79022072
[(2R,3R)-3-(3-methylphenyl)oxiran-2-yl]methanol
CID 54327905
2,2-diethyl-3-(3-methylphenyl)cyclobutan-1-one
CID 81416308
(2S,3S)-2-diethoxyphosphoryl-3-(3-methylphenyl)oxirane
CID 101084246
ethane;propane;1,3-xylene
CID 144528046
(5S)-5-(3-methylphenyl)-1,3-oxazolidin-2-one
CID 69282063
2,2-dimethyl-5-(3-methylphenyl)-1,3-oxazolidine
CID 82281404
3-(3-methylphenyl)oxirane-2-carboxylic acid
CID 53256654
2-[3-(3-methylphenyl)phenyl]-1,3-dioxolane
CID 170874298
1-(3,4-dimethylcyclopenta-2,4-dien-1-yl)-3-methylbenzene
CID 159237660

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-ethyl-5-(3-methylphenyl)-1,2,4-trioxolane?
The IUPAC name of (3S,5S)-3-ethyl-5-(3-methylphenyl)-1,2,4-trioxolane (CID 131847979) is (3S,5S)-3-ethyl-5-(3-methylphenyl)-1,2,4-trioxolane.
What is the SMILES notation for (3S,5S)-3-ethyl-5-(3-methylphenyl)-1,2,4-trioxolane?
The canonical SMILES for (3S,5S)-3-ethyl-5-(3-methylphenyl)-1,2,4-trioxolane is CC[C@@H]1OO[C@@H](c2cccc(C)c2)O1.
What is the InChIKey of (3S,5S)-3-ethyl-5-(3-methylphenyl)-1,2,4-trioxolane?
The InChIKey is OFRJWOHRSHHULZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H14O3/c1-3-10-12-11(14-13-10)9-6-4-5-8(2)7-9/h4-7,10-11H,3H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (3S,5S)-3-ethyl-5-(3-methylphenyl)-1,2,4-trioxolane?
(3S,5S)-3-ethyl-5-(3-methylphenyl)-1,2,4-trioxolane has a molecular weight of 194.23 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-ethyl-5-(3-methylphenyl)-1,2,4-trioxolane is sourced from PubChem (CID 131847979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).