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

C12H18O10S2 — CID 155384273

IUPACbis(5-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate
SMILESCC(C(=O)OC1CS(=O)(=O)OC1C)C(=O)OC1CS(=O)(=O)OC1C
InChIInChI=1S/C12H18O10S2/c1-6(11(13)19-9-4-23(15,16)21-7(9)2)12(14)20-10-5-24(17,18)22-8(10)3/h6-10H,4-5H2,1-3H3
InChIKeySFZLSVXJTYARSG-UHFFFAOYSA-N
MW386.40 g/mol
LogP-1.06
Rot. Bonds4

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

bis(5-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate (PubChem CID 155384273) has the molecular formula C12H18O10S2 and a molecular weight of 386.40 g/mol. Its IUPAC name is bis(5-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate.

Molecular Properties

Compound Namebis(5-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate
PubChem CID155384273
Molecular FormulaC12H18O10S2
Molecular Weight386.40 g/mol
Exact Mass386.03
IUPAC Namebis(5-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate
SMILESCC(C(=O)OC1CS(=O)(=O)OC1C)C(=O)OC1CS(=O)(=O)OC1C
InChIInChI=1S/C12H18O10S2/c1-6(11(13)19-9-4-23(15,16)21-7(9)2)12(14)20-10-5-24(17,18)22-8(10)3/h6-10H,4-5H2,1-3H3
InChIKeySFZLSVXJTYARSG-UHFFFAOYSA-N
XLogP-1.06
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 5-1.06
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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Related Compounds

(5-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate
CID 90003122
(2,2-dihydroxy-5-methyloxathiolan-4-yl) propan-2-yl carbonate
CID 90003099
bis(5-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate
CID 155384261
(5-fluoro-2,2-dioxooxathiolan-4-yl) propanoate
CID 90002969
(5-fluoro-2,2-dihydroxyoxathiolan-4-yl) 2-methylpropanoate
CID 90002327
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
(5-fluoro-2,2-dioxooxathiolan-4-yl) propyl carbonate
CID 90002566
(5-fluoro-2,2-dioxooxathiolan-4-yl) N-amino-N-methylsulfonylcarbamate
CID 167046425
[(1R,2R)-2-methylcyclopentyl] 2-methylpropanoate
CID 156545215
[(1S,2S)-2-methylcyclohexyl] (2R)-2-aminopropanoate
CID 70403752
4,6-dimethyloxathiane 2,2-dioxide
CID 88890246
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate
CID 156702086

Frequently Asked Questions

What is the IUPAC name of bis(5-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate?
The IUPAC name of bis(5-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate (CID 155384273) is bis(5-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate.
What is the SMILES notation for bis(5-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate?
The canonical SMILES for bis(5-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate is CC(C(=O)OC1CS(=O)(=O)OC1C)C(=O)OC1CS(=O)(=O)OC1C.
What is the InChIKey of bis(5-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate?
The InChIKey is SFZLSVXJTYARSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O10S2/c1-6(11(13)19-9-4-23(15,16)21-7(9)2)12(14)20-10-5-24(17,18)22-8(10)3/h6-10H,4-5H2,1-3H3.
What are the key properties of bis(5-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate?
bis(5-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate has a molecular weight of 386.40 g/mol, XLogP of -1.06, 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-methylpropanedioate is sourced from PubChem (CID 155384273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).