diethyl 2-[3-oxo-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]propanedioate

C23H32O10 — CID 45268915

IUPACdiethyl 2-[3-oxo-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(CC(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C23H32O10/c1-3-31-22(29)18(23(30)32-4-2)15(13-8-6-5-7-9-13)10-14(25)11-16-19(26)21(28)20(27)17(12-24)33-16/h5-9,15-21,24,26-28H,3-4,10-12H2,1-2H3/t15?,16-,17+,19-,20+,21+/m0/s1
InChIKeyRDWCZGNDHGWJRW-DXVIRTPJSA-N
MW468.50 g/mol
LogP-0.30
Rot. Bonds11

About diethyl 2-[3-oxo-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]propanedioate

diethyl 2-[3-oxo-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]propanedioate (PubChem CID 45268915) has the molecular formula C23H32O10 and a molecular weight of 468.50 g/mol. Its IUPAC name is diethyl 2-[3-oxo-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3-oxo-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]propanedioate
PubChem CID45268915
Molecular FormulaC23H32O10
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC Namediethyl 2-[3-oxo-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(CC(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C23H32O10/c1-3-31-22(29)18(23(30)32-4-2)15(13-8-6-5-7-9-13)10-14(25)11-16-19(26)21(28)20(27)17(12-24)33-16/h5-9,15-21,24,26-28H,3-4,10-12H2,1-2H3/t15?,16-,17+,19-,20+,21+/m0/s1
InChIKeyRDWCZGNDHGWJRW-DXVIRTPJSA-N
XLogP-0.30
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-oxo-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]propanedioate?
The IUPAC name of diethyl 2-[3-oxo-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]propanedioate (CID 45268915) is diethyl 2-[3-oxo-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]propanedioate.
What is the SMILES notation for diethyl 2-[3-oxo-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]propanedioate?
The canonical SMILES for diethyl 2-[3-oxo-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(CC(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of diethyl 2-[3-oxo-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]propanedioate?
The InChIKey is RDWCZGNDHGWJRW-DXVIRTPJSA-N. The full InChI is InChI=1S/C23H32O10/c1-3-31-22(29)18(23(30)32-4-2)15(13-8-6-5-7-9-13)10-14(25)11-16-19(26)21(28)20(27)17(12-24)33-16/h5-9,15-21,24,26-28H,3-4,10-12H2,1-2H3/t15?,16-,17+,19-,20+,21+/m0/s1.
What are the key properties of diethyl 2-[3-oxo-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]propanedioate?
diethyl 2-[3-oxo-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]propanedioate has a molecular weight of 468.50 g/mol, XLogP of -0.30, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-oxo-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]propanedioate is sourced from PubChem (CID 45268915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).