3-(furan-2-yl)-6,6-dimethyl-1,2,4-trioxane

C9H12O4 — CID 101108105

IUPAC3-(furan-2-yl)-6,6-dimethyl-1,2,4-trioxane
SMILESCC1(C)COC(c2ccco2)OO1
InChIInChI=1S/C9H12O4/c1-9(2)6-11-8(12-13-9)7-4-3-5-10-7/h3-5,8H,6H2,1-2H3
InChIKeyWYRZGNPPXUNAHV-UHFFFAOYSA-N
MW184.19 g/mol
LogP2.04
Rot. Bonds1

About 3-(furan-2-yl)-6,6-dimethyl-1,2,4-trioxane

3-(furan-2-yl)-6,6-dimethyl-1,2,4-trioxane (PubChem CID 101108105) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-(furan-2-yl)-6,6-dimethyl-1,2,4-trioxane.

Molecular Properties

Compound Name3-(furan-2-yl)-6,6-dimethyl-1,2,4-trioxane
PubChem CID101108105
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3-(furan-2-yl)-6,6-dimethyl-1,2,4-trioxane
SMILESCC1(C)COC(c2ccco2)OO1
InChIInChI=1S/C9H12O4/c1-9(2)6-11-8(12-13-9)7-4-3-5-10-7/h3-5,8H,6H2,1-2H3
InChIKeyWYRZGNPPXUNAHV-UHFFFAOYSA-N
XLogP2.04
TPSA40.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-ethyl-2-(furan-2-yl)-1,3-dioxan-5-yl]methanol
CID 566076
2-(5,5-dimethyloxolan-2-yl)furan
CID 21036269
2-(furan-2-yl)-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decane
CID 7045891
(2S,4R,5S)-4-ethenyl-2-(furan-2-yl)-5-methyl-5-nitrooxane
CID 71517479
N-(2,4-dimethoxyphenyl)-2-(furan-2-yl)-5-methyl-1,3-dioxane-5-carboxamide
CID 100779347
5-butan-2-yl-2-(furan-2-yl)-1,3-dioxane
CID 70895233
2-(furan-2-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decane
CID 907246
(3R)-3-(furan-2-yl)-5,5-dimethyloxolane-2-carbaldehyde
CID 59963922
4-butan-2-yl-2-(furan-2-yl)-1,3-dioxolane
CID 89076481
methyl 3-(furan-2-yl)-2-methyl-1,4-dioxane-2-carboxylate
CID 15437551
(8R)-8-(furan-2-yl)-9,9-dimethyl-7-oxaspiro[4.5]decane-6,10-dione
CID 974943
3-(furan-2-yl)-N,4,4-trimethylcyclohexan-1-amine
CID 165498088

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-6,6-dimethyl-1,2,4-trioxane?
The IUPAC name of 3-(furan-2-yl)-6,6-dimethyl-1,2,4-trioxane (CID 101108105) is 3-(furan-2-yl)-6,6-dimethyl-1,2,4-trioxane.
What is the SMILES notation for 3-(furan-2-yl)-6,6-dimethyl-1,2,4-trioxane?
The canonical SMILES for 3-(furan-2-yl)-6,6-dimethyl-1,2,4-trioxane is CC1(C)COC(c2ccco2)OO1.
What is the InChIKey of 3-(furan-2-yl)-6,6-dimethyl-1,2,4-trioxane?
The InChIKey is WYRZGNPPXUNAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-9(2)6-11-8(12-13-9)7-4-3-5-10-7/h3-5,8H,6H2,1-2H3.
What are the key properties of 3-(furan-2-yl)-6,6-dimethyl-1,2,4-trioxane?
3-(furan-2-yl)-6,6-dimethyl-1,2,4-trioxane has a molecular weight of 184.19 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-6,6-dimethyl-1,2,4-trioxane is sourced from PubChem (CID 101108105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).