(4,4-dimethyl-2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate

C13H22O5S — CID 23597898

IUPAC(4,4-dimethyl-2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate
SMILESCC(C)(CSCCO)C(=O)OC1C(=O)OCC1(C)C
InChIInChI=1S/C13H22O5S/c1-12(2)7-17-10(15)9(12)18-11(16)13(3,4)8-19-6-5-14/h9,14H,5-8H2,1-4H3
InChIKeyVWMOQOXDFHVWRS-UHFFFAOYSA-N
MW290.38 g/mol
LogP1.23
Rot. Bonds6

About (4,4-dimethyl-2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate

(4,4-dimethyl-2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate (PubChem CID 23597898) has the molecular formula C13H22O5S and a molecular weight of 290.38 g/mol. Its IUPAC name is (4,4-dimethyl-2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4,4-dimethyl-2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate
PubChem CID23597898
Molecular FormulaC13H22O5S
Molecular Weight290.38 g/mol
Exact Mass290.12
IUPAC Name(4,4-dimethyl-2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate
SMILESCC(C)(CSCCO)C(=O)OC1C(=O)OCC1(C)C
InChIInChI=1S/C13H22O5S/c1-12(2)7-17-10(15)9(12)18-11(16)13(3,4)8-19-6-5-14/h9,14H,5-8H2,1-4H3
InChIKeyVWMOQOXDFHVWRS-UHFFFAOYSA-N
XLogP1.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate?
The IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate (CID 23597898) is (4,4-dimethyl-2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate.
What is the SMILES notation for (4,4-dimethyl-2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate?
The canonical SMILES for (4,4-dimethyl-2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate is CC(C)(CSCCO)C(=O)OC1C(=O)OCC1(C)C.
What is the InChIKey of (4,4-dimethyl-2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate?
The InChIKey is VWMOQOXDFHVWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5S/c1-12(2)7-17-10(15)9(12)18-11(16)13(3,4)8-19-6-5-14/h9,14H,5-8H2,1-4H3.
What are the key properties of (4,4-dimethyl-2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate?
(4,4-dimethyl-2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate has a molecular weight of 290.38 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 23597898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).