diethyl 2-[(3R,5S)-5-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate

C22H30N2O11 — CID 10505478

IUPACdiethyl 2-[(3R,5S)-5-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1CO[C@@](C(C(=O)OCC)C(=O)OCC)(n2ccc(=O)[nH]c2=O)C1
InChIInChI=1S/C22H30N2O11/c1-5-31-17(26)15(18(27)32-6-2)13-11-22(35-12-13,24-10-9-14(25)23-21(24)30)16(19(28)33-7-3)20(29)34-8-4/h9-10,13,15-16H,5-8,11-12H2,1-4H3,(H,23,25,30)/t13-,22-/m0/s1
InChIKeyPOEBALJHOFMEGJ-XMHCIUCPSA-N
MW498.49 g/mol
LogP-0.29
Rot. Bonds11

About diethyl 2-[(3R,5S)-5-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate

diethyl 2-[(3R,5S)-5-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate (PubChem CID 10505478) has the molecular formula C22H30N2O11 and a molecular weight of 498.49 g/mol. Its IUPAC name is diethyl 2-[(3R,5S)-5-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3R,5S)-5-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate
PubChem CID10505478
Molecular FormulaC22H30N2O11
Molecular Weight498.49 g/mol
Exact Mass498.18
IUPAC Namediethyl 2-[(3R,5S)-5-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1CO[C@@](C(C(=O)OCC)C(=O)OCC)(n2ccc(=O)[nH]c2=O)C1
InChIInChI=1S/C22H30N2O11/c1-5-31-17(26)15(18(27)32-6-2)13-11-22(35-12-13,24-10-9-14(25)23-21(24)30)16(19(28)33-7-3)20(29)34-8-4/h9-10,13,15-16H,5-8,11-12H2,1-4H3,(H,23,25,30)/t13-,22-/m0/s1
InChIKeyPOEBALJHOFMEGJ-XMHCIUCPSA-N
XLogP-0.29
TPSA169.29 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.49
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze diethyl 2-[(3R,5S)-5-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3R,5S)-5-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate?
The IUPAC name of diethyl 2-[(3R,5S)-5-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate (CID 10505478) is diethyl 2-[(3R,5S)-5-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(3R,5S)-5-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[(3R,5S)-5-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H]1CO[C@@](C(C(=O)OCC)C(=O)OCC)(n2ccc(=O)[nH]c2=O)C1.
What is the InChIKey of diethyl 2-[(3R,5S)-5-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate?
The InChIKey is POEBALJHOFMEGJ-XMHCIUCPSA-N. The full InChI is InChI=1S/C22H30N2O11/c1-5-31-17(26)15(18(27)32-6-2)13-11-22(35-12-13,24-10-9-14(25)23-21(24)30)16(19(28)33-7-3)20(29)34-8-4/h9-10,13,15-16H,5-8,11-12H2,1-4H3,(H,23,25,30)/t13-,22-/m0/s1.
What are the key properties of diethyl 2-[(3R,5S)-5-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate?
diethyl 2-[(3R,5S)-5-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate has a molecular weight of 498.49 g/mol, XLogP of -0.29, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3R,5S)-5-(1,3-diethoxy-1,3-dioxopropan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate is sourced from PubChem (CID 10505478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).