ethyl (3S,4R)-5,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-2-oxooxolane-3-carboxylate

C17H22O6S — CID 15197452

IUPACethyl (3S,4R)-5,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)OC(C)(C)[C@@H]1CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H22O6S/c1-5-22-15(18)14-13(17(3,4)23-16(14)19)10-24(20,21)12-8-6-11(2)7-9-12/h6-9,13-14H,5,10H2,1-4H3/t13-,14+/m1/s1
InChIKeyOGSPWDJTBSPJFQ-KGLIPLIRSA-N
MW354.42 g/mol
LogP1.90
Rot. Bonds5

About ethyl (3S,4R)-5,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-2-oxooxolane-3-carboxylate

ethyl (3S,4R)-5,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-2-oxooxolane-3-carboxylate (PubChem CID 15197452) has the molecular formula C17H22O6S and a molecular weight of 354.42 g/mol. Its IUPAC name is ethyl (3S,4R)-5,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-5,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-2-oxooxolane-3-carboxylate
PubChem CID15197452
Molecular FormulaC17H22O6S
Molecular Weight354.42 g/mol
Exact Mass354.11
IUPAC Nameethyl (3S,4R)-5,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)OC(C)(C)[C@@H]1CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H22O6S/c1-5-22-15(18)14-13(17(3,4)23-16(14)19)10-24(20,21)12-8-6-11(2)7-9-12/h6-9,13-14H,5,10H2,1-4H3/t13-,14+/m1/s1
InChIKeyOGSPWDJTBSPJFQ-KGLIPLIRSA-N
XLogP1.90
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(4-Methylphenyl)sulfonyl-4-oxanecarboxylic acid methyl ester
CID 3239604
3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
(5-Methyl-2-oxooxolan-3-yl) 3-(4-methylphenyl)sulfonylpropanoate
CID 16331380
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147
Diethyl (toluene-4-sulfonyl)malonate
CID 15887835
Ethyl 2-((4-methylphenyl)sulfonyl)cyclopentanecarboxylate
CID 382191
3-Fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one
CID 10991834
(3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one
CID 11068199
3-Fluoro-4-[(4-methylphenyl)sulfonylmethyl]-5-propan-2-yl-3-(trifluoromethyl)oxolan-2-one
CID 139700295
5-Ethyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one
CID 139700296
(4S)-4-propyl-3-[4-(trifluoromethyl)phenyl]sulfonyloxolan-2-one
CID 146281510

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-5,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-5,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-2-oxooxolane-3-carboxylate (CID 15197452) is ethyl (3S,4R)-5,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-5,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-5,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-2-oxooxolane-3-carboxylate is CCOC(=O)[C@H]1C(=O)OC(C)(C)[C@@H]1CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (3S,4R)-5,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-2-oxooxolane-3-carboxylate?
The InChIKey is OGSPWDJTBSPJFQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H22O6S/c1-5-22-15(18)14-13(17(3,4)23-16(14)19)10-24(20,21)12-8-6-11(2)7-9-12/h6-9,13-14H,5,10H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of ethyl (3S,4R)-5,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-2-oxooxolane-3-carboxylate?
ethyl (3S,4R)-5,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-2-oxooxolane-3-carboxylate has a molecular weight of 354.42 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-5,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 15197452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).