methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)bicyclo[1.1.1]pentane-1-carboxylate

C14H16O7 — CID 176864765

IUPACmethyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(C(=O)C3C(=O)OC(C)(C)OC3=O)(C1)C2
InChIInChI=1S/C14H16O7/c1-12(2)20-9(16)7(10(17)21-12)8(15)13-4-14(5-13,6-13)11(18)19-3/h7H,4-6H2,1-3H3
InChIKeyUYRUFTOYYFSYKC-UHFFFAOYSA-N
MW296.27 g/mol
LogP0.35
Rot. Bonds3

About methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 176864765) has the molecular formula C14H16O7 and a molecular weight of 296.27 g/mol. Its IUPAC name is methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID176864765
Molecular FormulaC14H16O7
Molecular Weight296.27 g/mol
Exact Mass296.09
IUPAC Namemethyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(C(=O)C3C(=O)OC(C)(C)OC3=O)(C1)C2
InChIInChI=1S/C14H16O7/c1-12(2)20-9(16)7(10(17)21-12)8(15)13-4-14(5-13,6-13)11(18)19-3/h7H,4-6H2,1-3H3
InChIKeyUYRUFTOYYFSYKC-UHFFFAOYSA-N
XLogP0.35
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)bicyclo[1.1.1]pentane-1-carboxylate 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

5-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 178127130
2,2-dimethyl-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-1,3-dioxane-4,6-dione
CID 123723200
5-(2-methoxyacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 57444524
2,2-dimethyl-5-(1-phenylcyclopropanecarbonyl)-1,3-dioxane-4,6-dione
CID 163247294
ethane;5-[3-(fluoromethyl)-1-methylcyclobutanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 178126584
dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730014
3-(3-methoxycarbonylbicyclo[1.1.1]pentane-1-carbonyl)-4-oxopiperidine-1-carboxylic acid
CID 151489335
methyl 3-(2-methylpropanoyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 134296446
methyl 3-(1,3-dioxolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate
CID 166127945
methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 71730017
methyl (2R,3R,4R)-5-(hydroxymethyl)-2,3,4-trimethyl-6-oxooxane-2-carboxylate
CID 10751921
3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropanal
CID 142275191

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)bicyclo[1.1.1]pentane-1-carboxylate (CID 176864765) is methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(C(=O)C3C(=O)OC(C)(C)OC3=O)(C1)C2.
What is the InChIKey of methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is UYRUFTOYYFSYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O7/c1-12(2)20-9(16)7(10(17)21-12)8(15)13-4-14(5-13,6-13)11(18)19-3/h7H,4-6H2,1-3H3.
What are the key properties of methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 296.27 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 176864765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).