[2-(4-methoxyphenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate

C18H23NO7S — CID 59296172

IUPAC[2-(4-methoxyphenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate
SMILESCOc1ccc(-c2nc(COS(C)(=O)=O)c(COC3CCCCO3)o2)cc1
InChIInChI=1S/C18H23NO7S/c1-22-14-8-6-13(7-9-14)18-19-15(11-25-27(2,20)21)16(26-18)12-24-17-5-3-4-10-23-17/h6-9,17H,3-5,10-12H2,1-2H3
InChIKeyKAQYLLSFMYLZTQ-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.87
Rot. Bonds8

About [2-(4-methoxyphenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate

[2-(4-methoxyphenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate (PubChem CID 59296172) has the molecular formula C18H23NO7S and a molecular weight of 397.45 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate
PubChem CID59296172
Molecular FormulaC18H23NO7S
Molecular Weight397.45 g/mol
Exact Mass397.12
IUPAC Name[2-(4-methoxyphenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate
SMILESCOc1ccc(-c2nc(COS(C)(=O)=O)c(COC3CCCCO3)o2)cc1
InChIInChI=1S/C18H23NO7S/c1-22-14-8-6-13(7-9-14)18-19-15(11-25-27(2,20)21)16(26-18)12-24-17-5-3-4-10-23-17/h6-9,17H,3-5,10-12H2,1-2H3
InChIKeyKAQYLLSFMYLZTQ-UHFFFAOYSA-N
XLogP2.87
TPSA97.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [2-(4-methoxyphenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate?
The IUPAC name of [2-(4-methoxyphenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate (CID 59296172) is [2-(4-methoxyphenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate.
What is the SMILES notation for [2-(4-methoxyphenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate?
The canonical SMILES for [2-(4-methoxyphenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate is COc1ccc(-c2nc(COS(C)(=O)=O)c(COC3CCCCO3)o2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate?
The InChIKey is KAQYLLSFMYLZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO7S/c1-22-14-8-6-13(7-9-14)18-19-15(11-25-27(2,20)21)16(26-18)12-24-17-5-3-4-10-23-17/h6-9,17H,3-5,10-12H2,1-2H3.
What are the key properties of [2-(4-methoxyphenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate?
[2-(4-methoxyphenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate has a molecular weight of 397.45 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate is sourced from PubChem (CID 59296172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).