diethyl 2-benzyl-2-[(2R,5S)-5-(1,3-diethoxy-2-methyl-1,3-dioxopropan-2-yl)-2,5-dihydrofuran-2-yl]propanedioate

C26H34O9 — CID 101348360

IUPACdiethyl 2-benzyl-2-[(2R,5S)-5-(1,3-diethoxy-2-methyl-1,3-dioxopropan-2-yl)-2,5-dihydrofuran-2-yl]propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)[C@@H]1C=C[C@H](C(Cc2ccccc2)(C(=O)OCC)C(=O)OCC)O1
InChIInChI=1S/C26H34O9/c1-6-31-21(27)25(5,22(28)32-7-2)19-15-16-20(35-19)26(23(29)33-8-3,24(30)34-9-4)17-18-13-11-10-12-14-18/h10-16,19-20H,6-9,17H2,1-5H3/t19-,20+/m0/s1
InChIKeyRXDUHCPOTSOKPG-VQTJNVASSA-N
MW490.55 g/mol
LogP2.80
Rot. Bonds12

About diethyl 2-benzyl-2-[(2R,5S)-5-(1,3-diethoxy-2-methyl-1,3-dioxopropan-2-yl)-2,5-dihydrofuran-2-yl]propanedioate

diethyl 2-benzyl-2-[(2R,5S)-5-(1,3-diethoxy-2-methyl-1,3-dioxopropan-2-yl)-2,5-dihydrofuran-2-yl]propanedioate (PubChem CID 101348360) has the molecular formula C26H34O9 and a molecular weight of 490.55 g/mol. Its IUPAC name is diethyl 2-benzyl-2-[(2R,5S)-5-(1,3-diethoxy-2-methyl-1,3-dioxopropan-2-yl)-2,5-dihydrofuran-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-benzyl-2-[(2R,5S)-5-(1,3-diethoxy-2-methyl-1,3-dioxopropan-2-yl)-2,5-dihydrofuran-2-yl]propanedioate
PubChem CID101348360
Molecular FormulaC26H34O9
Molecular Weight490.55 g/mol
Exact Mass490.22
IUPAC Namediethyl 2-benzyl-2-[(2R,5S)-5-(1,3-diethoxy-2-methyl-1,3-dioxopropan-2-yl)-2,5-dihydrofuran-2-yl]propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)[C@@H]1C=C[C@H](C(Cc2ccccc2)(C(=O)OCC)C(=O)OCC)O1
InChIInChI=1S/C26H34O9/c1-6-31-21(27)25(5,22(28)32-7-2)19-15-16-20(35-19)26(23(29)33-8-3,24(30)34-9-4)17-18-13-11-10-12-14-18/h10-16,19-20H,6-9,17H2,1-5H3/t19-,20+/m0/s1
InChIKeyRXDUHCPOTSOKPG-VQTJNVASSA-N
XLogP2.80
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.80
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzyl-2-[(2R,5S)-5-(1,3-diethoxy-2-methyl-1,3-dioxopropan-2-yl)-2,5-dihydrofuran-2-yl]propanedioate?
The IUPAC name of diethyl 2-benzyl-2-[(2R,5S)-5-(1,3-diethoxy-2-methyl-1,3-dioxopropan-2-yl)-2,5-dihydrofuran-2-yl]propanedioate (CID 101348360) is diethyl 2-benzyl-2-[(2R,5S)-5-(1,3-diethoxy-2-methyl-1,3-dioxopropan-2-yl)-2,5-dihydrofuran-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-benzyl-2-[(2R,5S)-5-(1,3-diethoxy-2-methyl-1,3-dioxopropan-2-yl)-2,5-dihydrofuran-2-yl]propanedioate?
The canonical SMILES for diethyl 2-benzyl-2-[(2R,5S)-5-(1,3-diethoxy-2-methyl-1,3-dioxopropan-2-yl)-2,5-dihydrofuran-2-yl]propanedioate is CCOC(=O)C(C)(C(=O)OCC)[C@@H]1C=C[C@H](C(Cc2ccccc2)(C(=O)OCC)C(=O)OCC)O1.
What is the InChIKey of diethyl 2-benzyl-2-[(2R,5S)-5-(1,3-diethoxy-2-methyl-1,3-dioxopropan-2-yl)-2,5-dihydrofuran-2-yl]propanedioate?
The InChIKey is RXDUHCPOTSOKPG-VQTJNVASSA-N. The full InChI is InChI=1S/C26H34O9/c1-6-31-21(27)25(5,22(28)32-7-2)19-15-16-20(35-19)26(23(29)33-8-3,24(30)34-9-4)17-18-13-11-10-12-14-18/h10-16,19-20H,6-9,17H2,1-5H3/t19-,20+/m0/s1.
What are the key properties of diethyl 2-benzyl-2-[(2R,5S)-5-(1,3-diethoxy-2-methyl-1,3-dioxopropan-2-yl)-2,5-dihydrofuran-2-yl]propanedioate?
diethyl 2-benzyl-2-[(2R,5S)-5-(1,3-diethoxy-2-methyl-1,3-dioxopropan-2-yl)-2,5-dihydrofuran-2-yl]propanedioate has a molecular weight of 490.55 g/mol, XLogP of 2.80, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzyl-2-[(2R,5S)-5-(1,3-diethoxy-2-methyl-1,3-dioxopropan-2-yl)-2,5-dihydrofuran-2-yl]propanedioate is sourced from PubChem (CID 101348360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).