[(2R,3R,4R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate

C24H18F4N2O7 — CID 175677936

IUPAC[(2R,3R,4R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@@]1(C(F)(F)F)O[C@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H18F4N2O7/c25-17-18(36-21(33)15-9-5-2-6-10-15)23(24(26,27)28,13-35-20(32)14-7-3-1-4-8-14)37-19(17)30-12-11-16(31)29-22(30)34/h1-12,17-19H,13H2,(H,29,31,34)/t17-,18+,19+,23-/m1/s1
InChIKeyONAYYMFESBWDFB-GKAYAJSDSA-N
MW522.41 g/mol
LogP2.79
Rot. Bonds6

About [(2R,3R,4R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate (PubChem CID 175677936) has the molecular formula C24H18F4N2O7 and a molecular weight of 522.41 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate
PubChem CID175677936
Molecular FormulaC24H18F4N2O7
Molecular Weight522.41 g/mol
Exact Mass522.11
IUPAC Name[(2R,3R,4R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@@]1(C(F)(F)F)O[C@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H18F4N2O7/c25-17-18(36-21(33)15-9-5-2-6-10-15)23(24(26,27)28,13-35-20(32)14-7-3-1-4-8-14)37-19(17)30-12-11-16(31)29-22(30)34/h1-12,17-19H,13H2,(H,29,31,34)/t17-,18+,19+,23-/m1/s1
InChIKeyONAYYMFESBWDFB-GKAYAJSDSA-N
XLogP2.79
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate
CID 129150056
[(2S,3S,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 137381150
[(2R,3R,4S,5R)-4-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)oxolan-3-yl] benzoate
CID 90254272
[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 123417539
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(trifluoromethyl)oxolan-2-yl]methyl benzoate
CID 101134804
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(trifluoromethyl)oxolan-2-yl]methyl benzoate
CID 11411027
[(3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methylideneoxolan-3-yl] benzoate
CID 101048764
[(2R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate
CID 131700552
[(2S,4S,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2,3-difluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126723883
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate
CID 90251471
[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 90254332
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 90839020

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate (CID 175677936) is [(2R,3R,4R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate is O=C(OC[C@@]1(C(F)(F)F)O[C@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate?
The InChIKey is ONAYYMFESBWDFB-GKAYAJSDSA-N. The full InChI is InChI=1S/C24H18F4N2O7/c25-17-18(36-21(33)15-9-5-2-6-10-15)23(24(26,27)28,13-35-20(32)14-7-3-1-4-8-14)37-19(17)30-12-11-16(31)29-22(30)34/h1-12,17-19H,13H2,(H,29,31,34)/t17-,18+,19+,23-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate has a molecular weight of 522.41 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 175677936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).