dimethyl (3aS,6aR)-2,2-dimethyl-4-oxo-6H-furo[3,4-d][1,3]dioxole-3a,6a-dicarboxylate

C11H14O8 — CID 139039810

IUPACdimethyl (3aS,6aR)-2,2-dimethyl-4-oxo-6H-furo[3,4-d][1,3]dioxole-3a,6a-dicarboxylate
SMILESCOC(=O)[C@@]12OC(C)(C)O[C@]1(C(=O)OC)COC2=O
InChIInChI=1S/C11H14O8/c1-9(2)18-10(6(12)15-3)5-17-8(14)11(10,19-9)7(13)16-4/h5H2,1-4H3/t10-,11-/m0/s1
InChIKeyMUXPWZCLLODHHS-QWRGUYRKSA-N
MW274.22 g/mol
LogP-0.85
Rot. Bonds2

About dimethyl (3aS,6aR)-2,2-dimethyl-4-oxo-6H-furo[3,4-d][1,3]dioxole-3a,6a-dicarboxylate

dimethyl (3aS,6aR)-2,2-dimethyl-4-oxo-6H-furo[3,4-d][1,3]dioxole-3a,6a-dicarboxylate (PubChem CID 139039810) has the molecular formula C11H14O8 and a molecular weight of 274.22 g/mol. Its IUPAC name is dimethyl (3aS,6aR)-2,2-dimethyl-4-oxo-6H-furo[3,4-d][1,3]dioxole-3a,6a-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,6aR)-2,2-dimethyl-4-oxo-6H-furo[3,4-d][1,3]dioxole-3a,6a-dicarboxylate
PubChem CID139039810
Molecular FormulaC11H14O8
Molecular Weight274.22 g/mol
Exact Mass274.07
IUPAC Namedimethyl (3aS,6aR)-2,2-dimethyl-4-oxo-6H-furo[3,4-d][1,3]dioxole-3a,6a-dicarboxylate
SMILESCOC(=O)[C@@]12OC(C)(C)O[C@]1(C(=O)OC)COC2=O
InChIInChI=1S/C11H14O8/c1-9(2)18-10(6(12)15-3)5-17-8(14)11(10,19-9)7(13)16-4/h5H2,1-4H3/t10-,11-/m0/s1
InChIKeyMUXPWZCLLODHHS-QWRGUYRKSA-N
XLogP-0.85
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl (3aS,6aR)-2,2-dimethyl-4-oxo-6H-furo[3,4-d][1,3]dioxole-3a,6a-dicarboxylate 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

methyl (1R,4S,5S)-4-(methoxymethyl)-4,5-dimethyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylate
CID 15358228
methyl 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 14595896
methyl 2-methyl-5-oxo-1,4-dioxane-2-carboxylate
CID 122498790
methyl (2S)-2-methyloxirane-2-carboxylate
CID 5324667
methyl 3-methyloxaziridine-3-carboxylate
CID 54398424
methyl 3,4,4,5,5-pentamethyl-2-oxooxolane-3-carboxylate
CID 59491984
methane;methyl 3-methyloxetane-3-carboxylate
CID 167597787
methyl 1,2,3-tris(trimethylsilyl)cycloprop-2-ene-1-carboxylate
CID 15932823
methyl 4-ethyl-2-oxo-1,3-dioxolane-4-carboxylate
CID 134599672
methyl (5aR,8aR)-8a-methyl-6-oxo-3,4,7,8-tetrahydro-2H-cyclopenta[b][1,4]dioxepine-5a-carboxylate
CID 10513530
methyl 4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate
CID 53411487
methyl 3-(2,2,5-trimethyl-1,3-dioxan-5-yl)propanoate
CID 175254872

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,6aR)-2,2-dimethyl-4-oxo-6H-furo[3,4-d][1,3]dioxole-3a,6a-dicarboxylate?
The IUPAC name of dimethyl (3aS,6aR)-2,2-dimethyl-4-oxo-6H-furo[3,4-d][1,3]dioxole-3a,6a-dicarboxylate (CID 139039810) is dimethyl (3aS,6aR)-2,2-dimethyl-4-oxo-6H-furo[3,4-d][1,3]dioxole-3a,6a-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,6aR)-2,2-dimethyl-4-oxo-6H-furo[3,4-d][1,3]dioxole-3a,6a-dicarboxylate?
The canonical SMILES for dimethyl (3aS,6aR)-2,2-dimethyl-4-oxo-6H-furo[3,4-d][1,3]dioxole-3a,6a-dicarboxylate is COC(=O)[C@@]12OC(C)(C)O[C@]1(C(=O)OC)COC2=O.
What is the InChIKey of dimethyl (3aS,6aR)-2,2-dimethyl-4-oxo-6H-furo[3,4-d][1,3]dioxole-3a,6a-dicarboxylate?
The InChIKey is MUXPWZCLLODHHS-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H14O8/c1-9(2)18-10(6(12)15-3)5-17-8(14)11(10,19-9)7(13)16-4/h5H2,1-4H3/t10-,11-/m0/s1.
What are the key properties of dimethyl (3aS,6aR)-2,2-dimethyl-4-oxo-6H-furo[3,4-d][1,3]dioxole-3a,6a-dicarboxylate?
dimethyl (3aS,6aR)-2,2-dimethyl-4-oxo-6H-furo[3,4-d][1,3]dioxole-3a,6a-dicarboxylate has a molecular weight of 274.22 g/mol, XLogP of -0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,6aR)-2,2-dimethyl-4-oxo-6H-furo[3,4-d][1,3]dioxole-3a,6a-dicarboxylate is sourced from PubChem (CID 139039810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).