[(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'}

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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).