bis(5-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate

C13H20O10S2 — CID 139555931

IUPACbis(5-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate
SMILESCC1OS(=O)(=O)CC1OC(=O)C(C)(C)C(=O)OC1CS(=O)(=O)OC1C
InChIInChI=1S/C13H20O10S2/c1-7-9(5-24(16,17)22-7)20-11(14)13(3,4)12(15)21-10-6-25(18,19)23-8(10)2/h7-10H,5-6H2,1-4H3
InChIKeyWBMLBPNYMZZQIW-UHFFFAOYSA-N
MW400.43 g/mol
LogP-0.67
Rot. Bonds4

About bis(5-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate

bis(5-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate (PubChem CID 139555931) has the molecular formula C13H20O10S2 and a molecular weight of 400.43 g/mol. Its IUPAC name is bis(5-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Namebis(5-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate
PubChem CID139555931
Molecular FormulaC13H20O10S2
Molecular Weight400.43 g/mol
Exact Mass400.05
IUPAC Namebis(5-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate
SMILESCC1OS(=O)(=O)CC1OC(=O)C(C)(C)C(=O)OC1CS(=O)(=O)OC1C
InChIInChI=1S/C13H20O10S2/c1-7-9(5-24(16,17)22-7)20-11(14)13(3,4)12(15)21-10-6-25(18,19)23-8(10)2/h7-10H,5-6H2,1-4H3
InChIKeyWBMLBPNYMZZQIW-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'}

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Frequently Asked Questions

What is the IUPAC name of bis(5-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate?
The IUPAC name of bis(5-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate (CID 139555931) is bis(5-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate.
What is the SMILES notation for bis(5-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate?
The canonical SMILES for bis(5-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate is CC1OS(=O)(=O)CC1OC(=O)C(C)(C)C(=O)OC1CS(=O)(=O)OC1C.
What is the InChIKey of bis(5-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate?
The InChIKey is WBMLBPNYMZZQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O10S2/c1-7-9(5-24(16,17)22-7)20-11(14)13(3,4)12(15)21-10-6-25(18,19)23-8(10)2/h7-10H,5-6H2,1-4H3.
What are the key properties of bis(5-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate?
bis(5-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(5-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 139555931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).