ethyl 2-[(2R,4R,6S)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate

C23H28O7S — CID 138968440

IUPACethyl 2-[(2R,4R,6S)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C[C@@H](c2ccc(OC)cc2)O1
InChIInChI=1S/C23H28O7S/c1-4-28-23(24)15-19-13-20(30-31(25,26)21-11-5-16(2)6-12-21)14-22(29-19)17-7-9-18(27-3)10-8-17/h5-12,19-20,22H,4,13-15H2,1-3H3/t19-,20-,22+/m1/s1
InChIKeyQIZCZUHQJJEVEB-SJBKTWHCSA-N
MW448.54 g/mol
LogP3.95
Rot. Bonds8

About ethyl 2-[(2R,4R,6S)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate

ethyl 2-[(2R,4R,6S)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate (PubChem CID 138968440) has the molecular formula C23H28O7S and a molecular weight of 448.54 g/mol. Its IUPAC name is ethyl 2-[(2R,4R,6S)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,4R,6S)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
PubChem CID138968440
Molecular FormulaC23H28O7S
Molecular Weight448.54 g/mol
Exact Mass448.16
IUPAC Nameethyl 2-[(2R,4R,6S)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C[C@@H](c2ccc(OC)cc2)O1
InChIInChI=1S/C23H28O7S/c1-4-28-23(24)15-19-13-20(30-31(25,26)21-11-5-16(2)6-12-21)14-22(29-19)17-7-9-18(27-3)10-8-17/h5-12,19-20,22H,4,13-15H2,1-3H3/t19-,20-,22+/m1/s1
InChIKeyQIZCZUHQJJEVEB-SJBKTWHCSA-N
XLogP3.95
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.95
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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Related Compounds

[2,6-bis(4-chlorophenyl)oxan-4-yl] 4-methylbenzenesulfonate
CID 139234441
ethyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenyloxan-2-yl]acetate
CID 166448975
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate
CID 87133597
ethyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate
CID 87367540
[1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] 4-methylbenzenesulfonate
CID 139914191
[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate
CID 11234300
ethyl 2-[2,2-difluoro-3-(4-methoxyphenyl)cyclopropyl]acetate
CID 20792268
[1-[bis(4-methoxyphenyl)methyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate
CID 139914169
ethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]acetate
CID 86762206
[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate
CID 154451840
2-[(4-methoxyphenyl)methylamino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 1429409

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,4R,6S)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R,4R,6S)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate (CID 138968440) is ethyl 2-[(2R,4R,6S)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,4R,6S)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,4R,6S)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate is CCOC(=O)C[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C[C@@H](c2ccc(OC)cc2)O1.
What is the InChIKey of ethyl 2-[(2R,4R,6S)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate?
The InChIKey is QIZCZUHQJJEVEB-SJBKTWHCSA-N. The full InChI is InChI=1S/C23H28O7S/c1-4-28-23(24)15-19-13-20(30-31(25,26)21-11-5-16(2)6-12-21)14-22(29-19)17-7-9-18(27-3)10-8-17/h5-12,19-20,22H,4,13-15H2,1-3H3/t19-,20-,22+/m1/s1.
What are the key properties of ethyl 2-[(2R,4R,6S)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate?
ethyl 2-[(2R,4R,6S)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate has a molecular weight of 448.54 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,4R,6S)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate is sourced from PubChem (CID 138968440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).