1-O-(3-hydroperoxysulfonothioyl-3-hydroxypropyl) 5-O-methyl 2-ethyl-4-methylpentanedioate

C12H22O8S2 — CID 118582659

IUPAC1-O-(3-hydroperoxysulfonothioyl-3-hydroxypropyl) 5-O-methyl 2-ethyl-4-methylpentanedioate
SMILESCCC(CC(C)C(=O)OC)C(=O)OCCC(O)S(=O)(=S)OO
InChIInChI=1S/C12H22O8S2/c1-4-9(7-8(2)11(14)18-3)12(15)19-6-5-10(13)22(17,21)20-16/h8-10,13,16H,4-7H2,1-3H3
InChIKeyXXCAJWHXHYTNJK-UHFFFAOYSA-N
MW358.43 g/mol
LogP0.61
Rot. Bonds10

About 1-O-(3-hydroperoxysulfonothioyl-3-hydroxypropyl) 5-O-methyl 2-ethyl-4-methylpentanedioate

1-O-(3-hydroperoxysulfonothioyl-3-hydroxypropyl) 5-O-methyl 2-ethyl-4-methylpentanedioate (PubChem CID 118582659) has the molecular formula C12H22O8S2 and a molecular weight of 358.43 g/mol. Its IUPAC name is 1-O-(3-hydroperoxysulfonothioyl-3-hydroxypropyl) 5-O-methyl 2-ethyl-4-methylpentanedioate.

Molecular Properties

Compound Name1-O-(3-hydroperoxysulfonothioyl-3-hydroxypropyl) 5-O-methyl 2-ethyl-4-methylpentanedioate
PubChem CID118582659
Molecular FormulaC12H22O8S2
Molecular Weight358.43 g/mol
Exact Mass358.08
IUPAC Name1-O-(3-hydroperoxysulfonothioyl-3-hydroxypropyl) 5-O-methyl 2-ethyl-4-methylpentanedioate
SMILESCCC(CC(C)C(=O)OC)C(=O)OCCC(O)S(=O)(=S)OO
InChIInChI=1S/C12H22O8S2/c1-4-9(7-8(2)11(14)18-3)12(15)19-6-5-10(13)22(17,21)20-16/h8-10,13,16H,4-7H2,1-3H3
InChIKeyXXCAJWHXHYTNJK-UHFFFAOYSA-N
XLogP0.61
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate
CID 22892400
dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate
CID 101071261
1-O-(2-hydroxypropyl) 5-O-(3-methylbutyl) 4-ethyl-2-methylpentanedioate
CID 54187817
pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate
CID 166057614
dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
3-[2-methyl-4,6,8,10,12,14,16,18,20-nonakis(3-sulfonatopropoxycarbonyl)docosanoyl]oxypropane-1-sulfonate
CID 170528981
sodium 1-hydroxy-4-methoxy-3-methyl-4-oxobutane-1-sulfonate
CID 141265872
methyl 2-methyl-3-(2-methylbutylsulfonyl)propanoate
CID 66113362
methyl (2S)-4-amino-2-methylpentanoate
CID 88911479
methyl (2R)-4-hydroxy-2-methylheptanoate
CID 174362500
1-O-methyl 5-O-(8,8,8-trifluorooctyl) 2-ethyl-4-methylpentanedioate
CID 58426029
4-(2-hydroxypropoxycarbonyl)-2-methylhexanoic acid
CID 91349360

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-hydroperoxysulfonothioyl-3-hydroxypropyl) 5-O-methyl 2-ethyl-4-methylpentanedioate?
The IUPAC name of 1-O-(3-hydroperoxysulfonothioyl-3-hydroxypropyl) 5-O-methyl 2-ethyl-4-methylpentanedioate (CID 118582659) is 1-O-(3-hydroperoxysulfonothioyl-3-hydroxypropyl) 5-O-methyl 2-ethyl-4-methylpentanedioate.
What is the SMILES notation for 1-O-(3-hydroperoxysulfonothioyl-3-hydroxypropyl) 5-O-methyl 2-ethyl-4-methylpentanedioate?
The canonical SMILES for 1-O-(3-hydroperoxysulfonothioyl-3-hydroxypropyl) 5-O-methyl 2-ethyl-4-methylpentanedioate is CCC(CC(C)C(=O)OC)C(=O)OCCC(O)S(=O)(=S)OO.
What is the InChIKey of 1-O-(3-hydroperoxysulfonothioyl-3-hydroxypropyl) 5-O-methyl 2-ethyl-4-methylpentanedioate?
The InChIKey is XXCAJWHXHYTNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O8S2/c1-4-9(7-8(2)11(14)18-3)12(15)19-6-5-10(13)22(17,21)20-16/h8-10,13,16H,4-7H2,1-3H3.
What are the key properties of 1-O-(3-hydroperoxysulfonothioyl-3-hydroxypropyl) 5-O-methyl 2-ethyl-4-methylpentanedioate?
1-O-(3-hydroperoxysulfonothioyl-3-hydroxypropyl) 5-O-methyl 2-ethyl-4-methylpentanedioate has a molecular weight of 358.43 g/mol, XLogP of 0.61, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-hydroperoxysulfonothioyl-3-hydroxypropyl) 5-O-methyl 2-ethyl-4-methylpentanedioate is sourced from PubChem (CID 118582659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).