[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate

C19H22O6S — CID 11234300

IUPAC[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCOc1ccc([C@@H]2OCC[C@H](COS(=O)(=O)c3ccc(C)cc3)O2)cc1
InChIInChI=1S/C19H22O6S/c1-14-3-9-18(10-4-14)26(20,21)24-13-17-11-12-23-19(25-17)15-5-7-16(22-2)8-6-15/h3-10,17,19H,11-13H2,1-2H3/t17-,19-/m1/s1
InChIKeyXSKCUSGERFTEHW-IEBWSBKVSA-N
MW378.45 g/mol
LogP3.21
Rot. Bonds6

About [(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate

[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11234300) has the molecular formula C19H22O6S and a molecular weight of 378.45 g/mol. Its IUPAC name is [(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID11234300
Molecular FormulaC19H22O6S
Molecular Weight378.45 g/mol
Exact Mass378.11
IUPAC Name[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCOc1ccc([C@@H]2OCC[C@H](COS(=O)(=O)c3ccc(C)cc3)O2)cc1
InChIInChI=1S/C19H22O6S/c1-14-3-9-18(10-4-14)26(20,21)24-13-17-11-12-23-19(25-17)15-5-7-16(22-2)8-6-15/h3-10,17,19H,11-13H2,1-2H3/t17-,19-/m1/s1
InChIKeyXSKCUSGERFTEHW-IEBWSBKVSA-N
XLogP3.21
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

4-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-one
CID 11414387
[(2S,5R)-4-[(4-methoxyphenyl)methyl]-5-methylmorpholin-2-yl]methyl 4-methylbenzenesulfonate
CID 176925311
4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane
CID 23041057
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
2-[2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethoxy-dimethylsilane
CID 175588406
2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate
CID 86732633
[(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate
CID 11825268
N-[[(2S,3S)-2-(4-methoxyphenyl)oxolan-3-yl]methyl]-4-methylbenzenesulfonamide
CID 122230316
[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 168857183
1-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethanone
CID 11031862
(4R)-2-(4-methoxyphenyl)-4-methyl-4-[(2R,3R)-3-[(4-methylphenyl)sulfonylmethyl]oxiran-2-yl]-1,3-dioxolane
CID 24808667
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate (CID 11234300) is [(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate is COc1ccc([C@@H]2OCC[C@H](COS(=O)(=O)c3ccc(C)cc3)O2)cc1.
What is the InChIKey of [(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is XSKCUSGERFTEHW-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H22O6S/c1-14-3-9-18(10-4-14)26(20,21)24-13-17-11-12-23-19(25-17)15-5-7-16(22-2)8-6-15/h3-10,17,19H,11-13H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of [(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate?
[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 378.45 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11234300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).