diethyl 2-[(3R,4S)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]propanedioate

C18H24O8S — CID 139791919

IUPACdiethyl 2-[(3R,4S)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1COC[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H24O8S/c1-4-24-17(19)16(18(20)25-5-2)14-10-23-11-15(14)26-27(21,22)13-8-6-12(3)7-9-13/h6-9,14-16H,4-5,10-11H2,1-3H3/t14-,15-/m1/s1
InChIKeyJDXTZXFXYATCEL-HUUCEWRRSA-N
MW400.45 g/mol
LogP1.46
Rot. Bonds8

About diethyl 2-[(3R,4S)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]propanedioate

diethyl 2-[(3R,4S)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]propanedioate (PubChem CID 139791919) has the molecular formula C18H24O8S and a molecular weight of 400.45 g/mol. Its IUPAC name is diethyl 2-[(3R,4S)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3R,4S)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]propanedioate
PubChem CID139791919
Molecular FormulaC18H24O8S
Molecular Weight400.45 g/mol
Exact Mass400.12
IUPAC Namediethyl 2-[(3R,4S)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1COC[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H24O8S/c1-4-24-17(19)16(18(20)25-5-2)14-10-23-11-15(14)26-27(21,22)13-8-6-12(3)7-9-13/h6-9,14-16H,4-5,10-11H2,1-3H3/t14-,15-/m1/s1
InChIKeyJDXTZXFXYATCEL-HUUCEWRRSA-N
XLogP1.46
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(S)-(5-Oxotetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 2724793
(R)-(-)-Dihydro-5-(p-tolylsulfonyloxymethyl)-2(3H)-furanone
CID 7021461
D-erythro-Pentonic acid, 2-deoxy-, gamma-lactone, 5-(4-methylbenzenesulfonate)
CID 11346694
[(3Ar,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
CID 11131668
Methyl (4r,5s)-2,2-dimethyl-5-(4-methylphenyl-sulfonyloxymethyl)-1,3-dioxolane-4-carboxylate
CID 13195895
(3S)-2-Oxooxolan-3-yl 4-methylbenzene-1-sulfonate
CID 57980486
Iwhnycbsqrnzmv-pwsuyjocsa-
CID 15512758
(5-Oxotetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 4609541
Diethyl 2-[3,3-difluoro-2-(4-methylphenyl)sulfonyloxypropyl]propanedioate
CID 124171553
Diethyl 2-[3,3-difluoro-2-(4-methylphenyl)sulfinyloxypropyl]propanedioate
CID 134469361
(R)-alpha-tosyloxy-gamma-butyrolactone
CID 86607006
methyl 5-O-p-toluenesulfonyl-2,3-di-O-acetyl-alpha,beta-d-arabinofuranoside
CID 11003940

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3R,4S)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]propanedioate?
The IUPAC name of diethyl 2-[(3R,4S)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]propanedioate (CID 139791919) is diethyl 2-[(3R,4S)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(3R,4S)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[(3R,4S)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H]1COC[C@H]1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethyl 2-[(3R,4S)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]propanedioate?
The InChIKey is JDXTZXFXYATCEL-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H24O8S/c1-4-24-17(19)16(18(20)25-5-2)14-10-23-11-15(14)26-27(21,22)13-8-6-12(3)7-9-13/h6-9,14-16H,4-5,10-11H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of diethyl 2-[(3R,4S)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]propanedioate?
diethyl 2-[(3R,4S)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]propanedioate has a molecular weight of 400.45 g/mol, XLogP of 1.46, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3R,4S)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]propanedioate is sourced from PubChem (CID 139791919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).