[4-[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl]phenyl] acetate

C18H20N2O6 — CID 166712934

IUPAC[4-[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(COC[C@@H]2CC[C@H](n3ccc(=O)[nH]c3=O)O2)cc1
InChIInChI=1S/C18H20N2O6/c1-12(21)25-14-4-2-13(3-5-14)10-24-11-15-6-7-17(26-15)20-9-8-16(22)19-18(20)23/h2-5,8-9,15,17H,6-7,10-11H2,1H3,(H,19,22,23)/t15-,17+/m0/s1
InChIKeyFYGMULLBPZFULJ-DOTOQJQBSA-N
MW360.37 g/mol
LogP1.36
Rot. Bonds6

About [4-[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl]phenyl] acetate

[4-[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl]phenyl] acetate (PubChem CID 166712934) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is [4-[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl]phenyl] acetate
PubChem CID166712934
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name[4-[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(COC[C@@H]2CC[C@H](n3ccc(=O)[nH]c3=O)O2)cc1
InChIInChI=1S/C18H20N2O6/c1-12(21)25-14-4-2-13(3-5-14)10-24-11-15-6-7-17(26-15)20-9-8-16(22)19-18(20)23/h2-5,8-9,15,17H,6-7,10-11H2,1H3,(H,19,22,23)/t15-,17+/m0/s1
InChIKeyFYGMULLBPZFULJ-DOTOQJQBSA-N
XLogP1.36
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl]phenyl] acetate with MolForge

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Related Compounds

methanol;1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145071309
1-[(2R,5S)-5-(phosphorosooxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70849208
1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;methanol
CID 178082525
[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-diethoxy-hydroxyphosphanium
CID 172580649
1-[5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;methanol
CID 178082493
1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 23261037
1-[5-(methylaminomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 170586971
ethane;1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propane-2,2-diol
CID 163227427
2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetaldehyde;methoxymethane
CID 178082508
1-[5-(nitrosomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 144767264
benzyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphanyl]amino]propanoate
CID 144948853
[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-propan-2-yloxycyclohexane-1-carboxylate
CID 172580603

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl]phenyl] acetate?
The IUPAC name of [4-[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl]phenyl] acetate (CID 166712934) is [4-[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl]phenyl] acetate.
What is the SMILES notation for [4-[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl]phenyl] acetate?
The canonical SMILES for [4-[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl]phenyl] acetate is CC(=O)Oc1ccc(COC[C@@H]2CC[C@H](n3ccc(=O)[nH]c3=O)O2)cc1.
What is the InChIKey of [4-[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl]phenyl] acetate?
The InChIKey is FYGMULLBPZFULJ-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-12(21)25-14-4-2-13(3-5-14)10-24-11-15-6-7-17(26-15)20-9-8-16(22)19-18(20)23/h2-5,8-9,15,17H,6-7,10-11H2,1H3,(H,19,22,23)/t15-,17+/m0/s1.
What are the key properties of [4-[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl]phenyl] acetate?
[4-[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl]phenyl] acetate has a molecular weight of 360.37 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl]phenyl] acetate is sourced from PubChem (CID 166712934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).