ethyl (E)-3-[(2R,3S,5R)-3-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-2-enoate

C17H22N2O7 — CID 18633467

IUPACethyl (E)-3-[(2R,3S,5R)-3-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1O[C@@H](n2cc(CC)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C17H22N2O7/c1-4-11-9-19(17(23)18-16(11)22)14-8-13(25-10(3)20)12(26-14)6-7-15(21)24-5-2/h6-7,9,12-14H,4-5,8H2,1-3H3,(H,18,22,23)/b7-6+/t12-,13+,14-/m1/s1
InChIKeyFYXUPCJYOJKKQZ-KEHVYPQJSA-N
MW366.37 g/mol
LogP0.44
Rot. Bonds6

About ethyl (E)-3-[(2R,3S,5R)-3-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-2-enoate

ethyl (E)-3-[(2R,3S,5R)-3-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-2-enoate (PubChem CID 18633467) has the molecular formula C17H22N2O7 and a molecular weight of 366.37 g/mol. Its IUPAC name is ethyl (E)-3-[(2R,3S,5R)-3-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2R,3S,5R)-3-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-2-enoate
PubChem CID18633467
Molecular FormulaC17H22N2O7
Molecular Weight366.37 g/mol
Exact Mass366.14
IUPAC Nameethyl (E)-3-[(2R,3S,5R)-3-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1O[C@@H](n2cc(CC)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C17H22N2O7/c1-4-11-9-19(17(23)18-16(11)22)14-8-13(25-10(3)20)12(26-14)6-7-15(21)24-5-2/h6-7,9,12-14H,4-5,8H2,1-3H3,(H,18,22,23)/b7-6+/t12-,13+,14-/m1/s1
InChIKeyFYXUPCJYOJKKQZ-KEHVYPQJSA-N
XLogP0.44
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5S)-2-[(E,4S)-4-(2,4-dichlorophenoxy)-3-oxopent-1-enyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 70400140
[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[4-(2-methylphenyl)-3-oxobutyl]oxolan-3-yl] acetate
CID 67898232
[(2S,4R,5R)-4-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67461363
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
[(1R,2S,4R)-2-acetyloxy-4-(5-ethyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methyl acetate
CID 10991361
[(2R,3R,5S)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
CID 67459679
[(2S,5S)-2-[(3S)-4-(2,6-dichlorophenyl)-3-hydroxybutyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 70399280
[3-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14680144
[(2R,3S,5R)-3-acetyloxy-5-[5-(2,2-dibromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 72714244
ethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 13023019
[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(methoxymethyl)oxolan-3-yl] hypoiodite
CID 139373191

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2R,3S,5R)-3-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2R,3S,5R)-3-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-2-enoate (CID 18633467) is ethyl (E)-3-[(2R,3S,5R)-3-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2R,3S,5R)-3-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2R,3S,5R)-3-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1O[C@@H](n2cc(CC)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O.
What is the InChIKey of ethyl (E)-3-[(2R,3S,5R)-3-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-2-enoate?
The InChIKey is FYXUPCJYOJKKQZ-KEHVYPQJSA-N. The full InChI is InChI=1S/C17H22N2O7/c1-4-11-9-19(17(23)18-16(11)22)14-8-13(25-10(3)20)12(26-14)6-7-15(21)24-5-2/h6-7,9,12-14H,4-5,8H2,1-3H3,(H,18,22,23)/b7-6+/t12-,13+,14-/m1/s1.
What are the key properties of ethyl (E)-3-[(2R,3S,5R)-3-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-2-enoate?
ethyl (E)-3-[(2R,3S,5R)-3-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-2-enoate has a molecular weight of 366.37 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2R,3S,5R)-3-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-2-enoate is sourced from PubChem (CID 18633467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).