[(3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methylideneoxolan-3-yl] benzoate

C16H14N2O6 — CID 101048764

IUPAC[(3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methylideneoxolan-3-yl] benzoate
SMILESC=C1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C16H14N2O6/c1-9-13(24-15(21)10-5-3-2-4-6-10)12(20)14(23-9)18-8-7-11(19)17-16(18)22/h2-8,12-14,20H,1H2,(H,17,19,22)/t12-,13-,14+/m0/s1
InChIKeyUWPKKTSSYLLBNR-MELADBBJSA-N
MW330.30 g/mol
LogP0.17
Rot. Bonds3

About [(3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methylideneoxolan-3-yl] benzoate

[(3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methylideneoxolan-3-yl] benzoate (PubChem CID 101048764) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is [(3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methylideneoxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methylideneoxolan-3-yl] benzoate
PubChem CID101048764
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name[(3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methylideneoxolan-3-yl] benzoate
SMILESC=C1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C16H14N2O6/c1-9-13(24-15(21)10-5-3-2-4-6-10)12(20)14(23-9)18-8-7-11(19)17-16(18)22/h2-8,12-14,20H,1H2,(H,17,19,22)/t12-,13-,14+/m0/s1
InChIKeyUWPKKTSSYLLBNR-MELADBBJSA-N
XLogP0.17
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methylideneoxolan-3-yl] benzoate with MolForge

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Related Compounds

[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 90839020
[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate
CID 58817189
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 171042582
[(2S,3S,4R,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 98607207
[(2S,3R,4S,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 99722138
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate
CID 67175751
[(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 98508069
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
[(2R,3R,4R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate
CID 175677936
[(2S,3S,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 137381150
[(E)-2-[(2S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid
CID 70899830
[(2R,3R,4S,5R)-4-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)oxolan-3-yl] benzoate
CID 90254272

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methylideneoxolan-3-yl] benzoate?
The IUPAC name of [(3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methylideneoxolan-3-yl] benzoate (CID 101048764) is [(3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methylideneoxolan-3-yl] benzoate.
What is the SMILES notation for [(3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methylideneoxolan-3-yl] benzoate?
The canonical SMILES for [(3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methylideneoxolan-3-yl] benzoate is C=C1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methylideneoxolan-3-yl] benzoate?
The InChIKey is UWPKKTSSYLLBNR-MELADBBJSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-9-13(24-15(21)10-5-3-2-4-6-10)12(20)14(23-9)18-8-7-11(19)17-16(18)22/h2-8,12-14,20H,1H2,(H,17,19,22)/t12-,13-,14+/m0/s1.
What are the key properties of [(3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methylideneoxolan-3-yl] benzoate?
[(3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methylideneoxolan-3-yl] benzoate has a molecular weight of 330.30 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methylideneoxolan-3-yl] benzoate is sourced from PubChem (CID 101048764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).