[(3S,6R)-6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate

C21H23NO7S — CID 58061929

IUPAC[(3S,6R)-6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCC(=O)Nc1ccc(O[C@@H]2C=C[C@H](O)C(COS(=O)(=O)c3ccc(C)cc3)O2)cc1
InChIInChI=1S/C21H23NO7S/c1-14-3-9-18(10-4-14)30(25,26)27-13-20-19(24)11-12-21(29-20)28-17-7-5-16(6-8-17)22-15(2)23/h3-12,19-21,24H,13H2,1-2H3,(H,22,23)/t19-,20?,21-/m0/s1
InChIKeyXGYSBOGGCXDBHZ-YSTUSHMSSA-N
MW433.48 g/mol
LogP2.38
Rot. Bonds7

About [(3S,6R)-6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate

[(3S,6R)-6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 58061929) has the molecular formula C21H23NO7S and a molecular weight of 433.48 g/mol. Its IUPAC name is [(3S,6R)-6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3S,6R)-6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID58061929
Molecular FormulaC21H23NO7S
Molecular Weight433.48 g/mol
Exact Mass433.12
IUPAC Name[(3S,6R)-6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCC(=O)Nc1ccc(O[C@@H]2C=C[C@H](O)C(COS(=O)(=O)c3ccc(C)cc3)O2)cc1
InChIInChI=1S/C21H23NO7S/c1-14-3-9-18(10-4-14)30(25,26)27-13-20-19(24)11-12-21(29-20)28-17-7-5-16(6-8-17)22-15(2)23/h3-12,19-21,24H,13H2,1-2H3,(H,22,23)/t19-,20?,21-/m0/s1
InChIKeyXGYSBOGGCXDBHZ-YSTUSHMSSA-N
XLogP2.38
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3S,6R)-6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate (CID 58061929) is [(3S,6R)-6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3S,6R)-6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3S,6R)-6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate is CC(=O)Nc1ccc(O[C@@H]2C=C[C@H](O)C(COS(=O)(=O)c3ccc(C)cc3)O2)cc1.
What is the InChIKey of [(3S,6R)-6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is XGYSBOGGCXDBHZ-YSTUSHMSSA-N. The full InChI is InChI=1S/C21H23NO7S/c1-14-3-9-18(10-4-14)30(25,26)27-13-20-19(24)11-12-21(29-20)28-17-7-5-16(6-8-17)22-15(2)23/h3-12,19-21,24H,13H2,1-2H3,(H,22,23)/t19-,20?,21-/m0/s1.
What are the key properties of [(3S,6R)-6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate?
[(3S,6R)-6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 433.48 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58061929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).