ethyl 2-hydroxy-7-(4-methylphenyl)sulfonyloxy-3-oxo-2-[(E)-3-phenylprop-2-enyl]heptanoate

C25H30O7S — CID 102293055

IUPACethyl 2-hydroxy-7-(4-methylphenyl)sulfonyloxy-3-oxo-2-[(E)-3-phenylprop-2-enyl]heptanoate
SMILESCCOC(=O)C(O)(C/C=C/c1ccccc1)C(=O)CCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H30O7S/c1-3-31-24(27)25(28,18-9-12-21-10-5-4-6-11-21)23(26)13-7-8-19-32-33(29,30)22-16-14-20(2)15-17-22/h4-6,9-12,14-17,28H,3,7-8,13,18-19H2,1-2H3/b12-9+
InChIKeyMVURSXGBVQQADS-FMIVXFBMSA-N
MW474.58 g/mol
LogP3.84
Rot. Bonds13

About ethyl 2-hydroxy-7-(4-methylphenyl)sulfonyloxy-3-oxo-2-[(E)-3-phenylprop-2-enyl]heptanoate

ethyl 2-hydroxy-7-(4-methylphenyl)sulfonyloxy-3-oxo-2-[(E)-3-phenylprop-2-enyl]heptanoate (PubChem CID 102293055) has the molecular formula C25H30O7S and a molecular weight of 474.58 g/mol. Its IUPAC name is ethyl 2-hydroxy-7-(4-methylphenyl)sulfonyloxy-3-oxo-2-[(E)-3-phenylprop-2-enyl]heptanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-7-(4-methylphenyl)sulfonyloxy-3-oxo-2-[(E)-3-phenylprop-2-enyl]heptanoate
PubChem CID102293055
Molecular FormulaC25H30O7S
Molecular Weight474.58 g/mol
Exact Mass474.17
IUPAC Nameethyl 2-hydroxy-7-(4-methylphenyl)sulfonyloxy-3-oxo-2-[(E)-3-phenylprop-2-enyl]heptanoate
SMILESCCOC(=O)C(O)(C/C=C/c1ccccc1)C(=O)CCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H30O7S/c1-3-31-24(27)25(28,18-9-12-21-10-5-4-6-11-21)23(26)13-7-8-19-32-33(29,30)22-16-14-20(2)15-17-22/h4-6,9-12,14-17,28H,3,7-8,13,18-19H2,1-2H3/b12-9+
InChIKeyMVURSXGBVQQADS-FMIVXFBMSA-N
XLogP3.84
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-7-(4-methylphenyl)sulfonyloxy-3-oxo-2-[(E)-3-phenylprop-2-enyl]heptanoate?
The IUPAC name of ethyl 2-hydroxy-7-(4-methylphenyl)sulfonyloxy-3-oxo-2-[(E)-3-phenylprop-2-enyl]heptanoate (CID 102293055) is ethyl 2-hydroxy-7-(4-methylphenyl)sulfonyloxy-3-oxo-2-[(E)-3-phenylprop-2-enyl]heptanoate.
What is the SMILES notation for ethyl 2-hydroxy-7-(4-methylphenyl)sulfonyloxy-3-oxo-2-[(E)-3-phenylprop-2-enyl]heptanoate?
The canonical SMILES for ethyl 2-hydroxy-7-(4-methylphenyl)sulfonyloxy-3-oxo-2-[(E)-3-phenylprop-2-enyl]heptanoate is CCOC(=O)C(O)(C/C=C/c1ccccc1)C(=O)CCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-hydroxy-7-(4-methylphenyl)sulfonyloxy-3-oxo-2-[(E)-3-phenylprop-2-enyl]heptanoate?
The InChIKey is MVURSXGBVQQADS-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H30O7S/c1-3-31-24(27)25(28,18-9-12-21-10-5-4-6-11-21)23(26)13-7-8-19-32-33(29,30)22-16-14-20(2)15-17-22/h4-6,9-12,14-17,28H,3,7-8,13,18-19H2,1-2H3/b12-9+.
What are the key properties of ethyl 2-hydroxy-7-(4-methylphenyl)sulfonyloxy-3-oxo-2-[(E)-3-phenylprop-2-enyl]heptanoate?
ethyl 2-hydroxy-7-(4-methylphenyl)sulfonyloxy-3-oxo-2-[(E)-3-phenylprop-2-enyl]heptanoate has a molecular weight of 474.58 g/mol, XLogP of 3.84, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-7-(4-methylphenyl)sulfonyloxy-3-oxo-2-[(E)-3-phenylprop-2-enyl]heptanoate is sourced from PubChem (CID 102293055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).