diethyl 2-[(2-acetyloxy-5-oxo-2H-pyran-6-yl)methyl]-2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate

C25H30O9S — CID 11386607

IUPACdiethyl 2-[(2-acetyloxy-5-oxo-2H-pyran-6-yl)methyl]-2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/[S@](=O)c1ccc(C)cc1)(CC1OC(OC(C)=O)C=CC1=O)C(=O)OCC
InChIInChI=1S/C25H30O9S/c1-5-31-23(28)25(24(29)32-6-2,14-7-15-35(30)19-10-8-17(3)9-11-19)16-21-20(27)12-13-22(34-21)33-18(4)26/h7-13,15,21-22H,5-6,14,16H2,1-4H3/b15-7+/t21?,22?,35-/m0/s1
InChIKeyGUZTXCDMUCJCMA-QIBMTKRFSA-N
MW506.57 g/mol
LogP2.92
Rot. Bonds11

About diethyl 2-[(2-acetyloxy-5-oxo-2H-pyran-6-yl)methyl]-2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate

diethyl 2-[(2-acetyloxy-5-oxo-2H-pyran-6-yl)methyl]-2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate (PubChem CID 11386607) has the molecular formula C25H30O9S and a molecular weight of 506.57 g/mol. Its IUPAC name is diethyl 2-[(2-acetyloxy-5-oxo-2H-pyran-6-yl)methyl]-2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-acetyloxy-5-oxo-2H-pyran-6-yl)methyl]-2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate
PubChem CID11386607
Molecular FormulaC25H30O9S
Molecular Weight506.57 g/mol
Exact Mass506.16
IUPAC Namediethyl 2-[(2-acetyloxy-5-oxo-2H-pyran-6-yl)methyl]-2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/[S@](=O)c1ccc(C)cc1)(CC1OC(OC(C)=O)C=CC1=O)C(=O)OCC
InChIInChI=1S/C25H30O9S/c1-5-31-23(28)25(24(29)32-6-2,14-7-15-35(30)19-10-8-17(3)9-11-19)16-21-20(27)12-13-22(34-21)33-18(4)26/h7-13,15,21-22H,5-6,14,16H2,1-4H3/b15-7+/t21?,22?,35-/m0/s1
InChIKeyGUZTXCDMUCJCMA-QIBMTKRFSA-N
XLogP2.92
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-acetyloxy-5-oxo-2H-pyran-6-yl)methyl]-2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(2-acetyloxy-5-oxo-2H-pyran-6-yl)methyl]-2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate (CID 11386607) is diethyl 2-[(2-acetyloxy-5-oxo-2H-pyran-6-yl)methyl]-2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2-acetyloxy-5-oxo-2H-pyran-6-yl)methyl]-2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(2-acetyloxy-5-oxo-2H-pyran-6-yl)methyl]-2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate is CCOC(=O)C(C/C=C/[S@](=O)c1ccc(C)cc1)(CC1OC(OC(C)=O)C=CC1=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-acetyloxy-5-oxo-2H-pyran-6-yl)methyl]-2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate?
The InChIKey is GUZTXCDMUCJCMA-QIBMTKRFSA-N. The full InChI is InChI=1S/C25H30O9S/c1-5-31-23(28)25(24(29)32-6-2,14-7-15-35(30)19-10-8-17(3)9-11-19)16-21-20(27)12-13-22(34-21)33-18(4)26/h7-13,15,21-22H,5-6,14,16H2,1-4H3/b15-7+/t21?,22?,35-/m0/s1.
What are the key properties of diethyl 2-[(2-acetyloxy-5-oxo-2H-pyran-6-yl)methyl]-2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate?
diethyl 2-[(2-acetyloxy-5-oxo-2H-pyran-6-yl)methyl]-2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate has a molecular weight of 506.57 g/mol, XLogP of 2.92, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-acetyloxy-5-oxo-2H-pyran-6-yl)methyl]-2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate is sourced from PubChem (CID 11386607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).