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

C13H20O10S2 — CID 155383753

IUPACbis(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate
SMILESCC1(OC(=O)C(C)(C)C(=O)OC2(C)COS(=O)(=O)C2)COS(=O)(=O)C1
InChIInChI=1S/C13H20O10S2/c1-11(2,9(14)22-12(3)5-20-24(16,17)7-12)10(15)23-13(4)6-21-25(18,19)8-13/h5-8H2,1-4H3
InChIKeyKWEGKCHVKCTRCK-UHFFFAOYSA-N
MW400.43 g/mol
LogP-0.66
Rot. Bonds4

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

bis(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate (PubChem CID 155383753) has the molecular formula C13H20O10S2 and a molecular weight of 400.43 g/mol. Its IUPAC name is bis(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Namebis(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate
PubChem CID155383753
Molecular FormulaC13H20O10S2
Molecular Weight400.43 g/mol
Exact Mass400.05
IUPAC Namebis(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate
SMILESCC1(OC(=O)C(C)(C)C(=O)OC2(C)COS(=O)(=O)C2)COS(=O)(=O)C1
InChIInChI=1S/C13H20O10S2/c1-11(2,9(14)22-12(3)5-20-24(16,17)7-12)10(15)23-13(4)6-21-25(18,19)8-13/h5-8H2,1-4H3
InChIKeyKWEGKCHVKCTRCK-UHFFFAOYSA-N
XLogP-0.66
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 ≤ 5-0.66
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'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate?
The IUPAC name of bis(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate (CID 155383753) is bis(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate.
What is the SMILES notation for bis(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate?
The canonical SMILES for bis(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate is CC1(OC(=O)C(C)(C)C(=O)OC2(C)COS(=O)(=O)C2)COS(=O)(=O)C1.
What is the InChIKey of bis(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate?
The InChIKey is KWEGKCHVKCTRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O10S2/c1-11(2,9(14)22-12(3)5-20-24(16,17)7-12)10(15)23-13(4)6-21-25(18,19)8-13/h5-8H2,1-4H3.
What are the key properties of bis(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate?
bis(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate has a molecular weight of 400.43 g/mol, XLogP of -0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 155383753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).