ethyl (2Z,4E)-5-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]penta-2,4-dienoate

C15H18N2O7 — CID 6476946

IUPACethyl (2Z,4E)-5-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]penta-2,4-dienoate
SMILESCCOC(=O)/C=C\C=C\[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H18N2O7/c1-2-23-11(19)6-4-3-5-9-12(20)13(21)14(24-9)17-8-7-10(18)16-15(17)22/h3-9,12-14,20-21H,2H2,1H3,(H,16,18,22)/b5-3+,6-4-/t9-,12-,13-,14-/m1/s1
InChIKeyZDGCOGWHPYEZPE-ORYBJIMLSA-N
MW338.32 g/mol
LogP-1.17
Rot. Bonds5

About ethyl (2Z,4E)-5-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]penta-2,4-dienoate

ethyl (2Z,4E)-5-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]penta-2,4-dienoate (PubChem CID 6476946) has the molecular formula C15H18N2O7 and a molecular weight of 338.32 g/mol. Its IUPAC name is ethyl (2Z,4E)-5-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-5-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]penta-2,4-dienoate
PubChem CID6476946
Molecular FormulaC15H18N2O7
Molecular Weight338.32 g/mol
Exact Mass338.11
IUPAC Nameethyl (2Z,4E)-5-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]penta-2,4-dienoate
SMILESCCOC(=O)/C=C\C=C\[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H18N2O7/c1-2-23-11(19)6-4-3-5-9-12(20)13(21)14(24-9)17-8-7-10(18)16-15(17)22/h3-9,12-14,20-21H,2H2,1H3,(H,16,18,22)/b5-3+,6-4-/t9-,12-,13-,14-/m1/s1
InChIKeyZDGCOGWHPYEZPE-ORYBJIMLSA-N
XLogP-1.17
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,4E)-5-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]penta-2,4-dienoate
CID 6476944
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[2-(4-methylphenyl)sulfonylethenyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 91456061
(E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 51360140
1-(3,4-dihydroxy-5-propyloxolan-2-yl)pyrimidine-2,4-dione
CID 20822770
[(2S,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbamate
CID 124680568
1-[(2S,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 57120564
1-[(2S,5S)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57303965
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 68666642
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl oct-4-enoate
CID 90975610
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-bromoacetate
CID 3082267
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 677806
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E)-5-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]penta-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E)-5-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]penta-2,4-dienoate (CID 6476946) is ethyl (2Z,4E)-5-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]penta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E)-5-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]penta-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E)-5-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]penta-2,4-dienoate is CCOC(=O)/C=C\C=C\[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of ethyl (2Z,4E)-5-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]penta-2,4-dienoate?
The InChIKey is ZDGCOGWHPYEZPE-ORYBJIMLSA-N. The full InChI is InChI=1S/C15H18N2O7/c1-2-23-11(19)6-4-3-5-9-12(20)13(21)14(24-9)17-8-7-10(18)16-15(17)22/h3-9,12-14,20-21H,2H2,1H3,(H,16,18,22)/b5-3+,6-4-/t9-,12-,13-,14-/m1/s1.
What are the key properties of ethyl (2Z,4E)-5-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]penta-2,4-dienoate?
ethyl (2Z,4E)-5-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]penta-2,4-dienoate has a molecular weight of 338.32 g/mol, XLogP of -1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E)-5-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]penta-2,4-dienoate is sourced from PubChem (CID 6476946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).