5-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione;methane

C15H14F2O7 — CID 158592290

IUPAC5-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione;methane
SMILESC.CC1(C)OC(=O)C(C(=O)c2ccc3c(c2)OC(F)(F)O3)C(=O)O1
InChIInChI=1S/C14H10F2O7.CH4/c1-13(2)22-11(18)9(12(19)23-13)10(17)6-3-4-7-8(5-6)21-14(15,16)20-7;/h3-5,9H,1-2H3;1H4
InChIKeyHUPBQPYATBFDOV-UHFFFAOYSA-N
MW344.27 g/mol
LogP2.28
Rot. Bonds2

About 5-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione;methane

5-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione;methane (PubChem CID 158592290) has the molecular formula C15H14F2O7 and a molecular weight of 344.27 g/mol. Its IUPAC name is 5-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione;methane.

Molecular Properties

Compound Name5-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione;methane
PubChem CID158592290
Molecular FormulaC15H14F2O7
Molecular Weight344.27 g/mol
Exact Mass344.07
IUPAC Name5-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione;methane
SMILESC.CC1(C)OC(=O)C(C(=O)c2ccc3c(c2)OC(F)(F)O3)C(=O)O1
InChIInChI=1S/C14H10F2O7.CH4/c1-13(2)22-11(18)9(12(19)23-13)10(17)6-3-4-7-8(5-6)21-14(15,16)20-7;/h3-5,9H,1-2H3;1H4
InChIKeyHUPBQPYATBFDOV-UHFFFAOYSA-N
XLogP2.28
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione;methane 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-aminocyclobutyl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone
CID 116998293
2,2-dimethyl-5-(3-methyl-1-benzofuran-5-carbonyl)-1,3-dioxane-4,6-dione
CID 70925392
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117331845
2-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropan-1-one
CID 116998271
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide
CID 116998331
2,2-dimethyl-5-(1-methylindazole-5-carbonyl)-1,3-dioxane-4,6-dione
CID 70925435
5-(2,6-difluorobenzoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 141238355
4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 116998299
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxopropanenitrile
CID 116998310
2,2-difluoro-N-(2-oxothiolan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 74226075
2-(aminomethyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butan-1-one
CID 116998327
trans-(1S,2S)-2-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-N-iminocyclopropane-1-carboximidamide
CID 126593249

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione;methane?
The IUPAC name of 5-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione;methane (CID 158592290) is 5-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione;methane.
What is the SMILES notation for 5-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione;methane?
The canonical SMILES for 5-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione;methane is C.CC1(C)OC(=O)C(C(=O)c2ccc3c(c2)OC(F)(F)O3)C(=O)O1.
What is the InChIKey of 5-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione;methane?
The InChIKey is HUPBQPYATBFDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2O7.CH4/c1-13(2)22-11(18)9(12(19)23-13)10(17)6-3-4-7-8(5-6)21-14(15,16)20-7;/h3-5,9H,1-2H3;1H4.
What are the key properties of 5-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione;methane?
5-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione;methane has a molecular weight of 344.27 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione;methane is sourced from PubChem (CID 158592290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).