[(2R,3R,4R,5R)-3-acetyloxy-2,4-dimethyl-5-methylsulfonyloxyoctyl] acetate

C15H28O7S — CID 10926229

IUPAC[(2R,3R,4R,5R)-3-acetyloxy-2,4-dimethyl-5-methylsulfonyloxyoctyl] acetate
SMILESCCC[C@@H](OS(C)(=O)=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)COC(C)=O
InChIInChI=1S/C15H28O7S/c1-7-8-14(22-23(6,18)19)11(3)15(21-13(5)17)10(2)9-20-12(4)16/h10-11,14-15H,7-9H2,1-6H3/t10-,11+,14-,15-/m1/s1
InChIKeyXEZISDCQIOHDED-BAESOJJISA-N
MW352.45 g/mol
LogP1.90
Rot. Bonds10

About [(2R,3R,4R,5R)-3-acetyloxy-2,4-dimethyl-5-methylsulfonyloxyoctyl] acetate

[(2R,3R,4R,5R)-3-acetyloxy-2,4-dimethyl-5-methylsulfonyloxyoctyl] acetate (PubChem CID 10926229) has the molecular formula C15H28O7S and a molecular weight of 352.45 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3-acetyloxy-2,4-dimethyl-5-methylsulfonyloxyoctyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3-acetyloxy-2,4-dimethyl-5-methylsulfonyloxyoctyl] acetate
PubChem CID10926229
Molecular FormulaC15H28O7S
Molecular Weight352.45 g/mol
Exact Mass352.16
IUPAC Name[(2R,3R,4R,5R)-3-acetyloxy-2,4-dimethyl-5-methylsulfonyloxyoctyl] acetate
SMILESCCC[C@@H](OS(C)(=O)=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)COC(C)=O
InChIInChI=1S/C15H28O7S/c1-7-8-14(22-23(6,18)19)11(3)15(21-13(5)17)10(2)9-20-12(4)16/h10-11,14-15H,7-9H2,1-6H3/t10-,11+,14-,15-/m1/s1
InChIKeyXEZISDCQIOHDED-BAESOJJISA-N
XLogP1.90
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3-acetyloxy-2,4-dimethyl-5-methylsulfonyloxyoctyl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-3-acetyloxy-2,4-dimethyl-5-methylsulfonyloxyoctyl] acetate (CID 10926229) is [(2R,3R,4R,5R)-3-acetyloxy-2,4-dimethyl-5-methylsulfonyloxyoctyl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3-acetyloxy-2,4-dimethyl-5-methylsulfonyloxyoctyl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3-acetyloxy-2,4-dimethyl-5-methylsulfonyloxyoctyl] acetate is CCC[C@@H](OS(C)(=O)=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)COC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3-acetyloxy-2,4-dimethyl-5-methylsulfonyloxyoctyl] acetate?
The InChIKey is XEZISDCQIOHDED-BAESOJJISA-N. The full InChI is InChI=1S/C15H28O7S/c1-7-8-14(22-23(6,18)19)11(3)15(21-13(5)17)10(2)9-20-12(4)16/h10-11,14-15H,7-9H2,1-6H3/t10-,11+,14-,15-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3-acetyloxy-2,4-dimethyl-5-methylsulfonyloxyoctyl] acetate?
[(2R,3R,4R,5R)-3-acetyloxy-2,4-dimethyl-5-methylsulfonyloxyoctyl] acetate has a molecular weight of 352.45 g/mol, XLogP of 1.90, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3-acetyloxy-2,4-dimethyl-5-methylsulfonyloxyoctyl] acetate is sourced from PubChem (CID 10926229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).