[(2R,3S,4R)-2-(dimethoxymethyl)-4-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate

C14H20O7S — CID 15689098

IUPAC[(2R,3S,4R)-2-(dimethoxymethyl)-4-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate
SMILESCOC(OC)[C@@H]1OC[C@@H](O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O7S/c1-9-4-6-10(7-5-9)22(16,17)21-12-11(15)8-20-13(12)14(18-2)19-3/h4-7,11-15H,8H2,1-3H3/t11-,12+,13-/m1/s1
InChIKeyLBAOSUFMGQDADG-FRRDWIJNSA-N
MW332.37 g/mol
LogP0.45
Rot. Bonds6

About [(2R,3S,4R)-2-(dimethoxymethyl)-4-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate

[(2R,3S,4R)-2-(dimethoxymethyl)-4-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate (PubChem CID 15689098) has the molecular formula C14H20O7S and a molecular weight of 332.37 g/mol. Its IUPAC name is [(2R,3S,4R)-2-(dimethoxymethyl)-4-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R)-2-(dimethoxymethyl)-4-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate
PubChem CID15689098
Molecular FormulaC14H20O7S
Molecular Weight332.37 g/mol
Exact Mass332.09
IUPAC Name[(2R,3S,4R)-2-(dimethoxymethyl)-4-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate
SMILESCOC(OC)[C@@H]1OC[C@@H](O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O7S/c1-9-4-6-10(7-5-9)22(16,17)21-12-11(15)8-20-13(12)14(18-2)19-3/h4-7,11-15H,8H2,1-3H3/t11-,12+,13-/m1/s1
InChIKeyLBAOSUFMGQDADG-FRRDWIJNSA-N
XLogP0.45
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-2-(dimethoxymethyl)-4-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,4R)-2-(dimethoxymethyl)-4-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate (CID 15689098) is [(2R,3S,4R)-2-(dimethoxymethyl)-4-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4R)-2-(dimethoxymethyl)-4-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4R)-2-(dimethoxymethyl)-4-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate is COC(OC)[C@@H]1OC[C@@H](O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3S,4R)-2-(dimethoxymethyl)-4-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is LBAOSUFMGQDADG-FRRDWIJNSA-N. The full InChI is InChI=1S/C14H20O7S/c1-9-4-6-10(7-5-9)22(16,17)21-12-11(15)8-20-13(12)14(18-2)19-3/h4-7,11-15H,8H2,1-3H3/t11-,12+,13-/m1/s1.
What are the key properties of [(2R,3S,4R)-2-(dimethoxymethyl)-4-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate?
[(2R,3S,4R)-2-(dimethoxymethyl)-4-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 332.37 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-2-(dimethoxymethyl)-4-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 15689098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).