bis(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate

C13H20O10S2 — CID 155383751

IUPACbis(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate
SMILESCC1C(OC(=O)C(C)(C)C(=O)OC2COS(=O)(=O)C2C)COS1(=O)=O
InChIInChI=1S/C13H20O10S2/c1-7-9(5-20-24(7,16)17)22-11(14)13(3,4)12(15)23-10-6-21-25(18,19)8(10)2/h7-10H,5-6H2,1-4H3
InChIKeyMUCRVQSCAIHYGX-UHFFFAOYSA-N
MW400.43 g/mol
LogP-0.67
Rot. Bonds4

About bis(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate

bis(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate (PubChem CID 155383751) has the molecular formula C13H20O10S2 and a molecular weight of 400.43 g/mol. Its IUPAC name is bis(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Namebis(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate
PubChem CID155383751
Molecular FormulaC13H20O10S2
Molecular Weight400.43 g/mol
Exact Mass400.05
IUPAC Namebis(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate
SMILESCC1C(OC(=O)C(C)(C)C(=O)OC2COS(=O)(=O)C2C)COS1(=O)=O
InChIInChI=1S/C13H20O10S2/c1-7-9(5-20-24(7,16)17)22-11(14)13(3,4)12(15)23-10-6-21-25(18,19)8(10)2/h7-10H,5-6H2,1-4H3
InChIKeyMUCRVQSCAIHYGX-UHFFFAOYSA-N
XLogP-0.67
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze bis(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate?
The IUPAC name of bis(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate (CID 155383751) is bis(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate.
What is the SMILES notation for bis(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate?
The canonical SMILES for bis(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate is CC1C(OC(=O)C(C)(C)C(=O)OC2COS(=O)(=O)C2C)COS1(=O)=O.
What is the InChIKey of bis(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate?
The InChIKey is MUCRVQSCAIHYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O10S2/c1-7-9(5-20-24(7,16)17)22-11(14)13(3,4)12(15)23-10-6-21-25(18,19)8(10)2/h7-10H,5-6H2,1-4H3.
What are the key properties of bis(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate?
bis(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate has a molecular weight of 400.43 g/mol, XLogP of -0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 155383751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).