[(2R,3R,4R,5R)-3-benzoyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)-4-[3-(trifluoromethyl)phenoxy]oxolan-2-yl]methyl benzoate

C31H25F3N2O8 — CID 10841419

IUPAC[(2R,3R,4R,5R)-3-benzoyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)-4-[3-(trifluoromethyl)phenoxy]oxolan-2-yl]methyl benzoate
SMILESCOc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2Oc2cccc(C(F)(F)F)c2)c(=O)n1
InChIInChI=1S/C31H25F3N2O8/c1-40-24-15-16-36(30(39)35-24)27-26(42-22-14-8-13-21(17-22)31(32,33)34)25(44-29(38)20-11-6-3-7-12-20)23(43-27)18-41-28(37)19-9-4-2-5-10-19/h2-17,23,25-27H,18H2,1H3/t23-,25-,26-,27-/m1/s1
InChIKeySEBKJBRTSLGISP-MIRJVGOZSA-N
MW610.54 g/mol
LogP4.70
Rot. Bonds9

About [(2R,3R,4R,5R)-3-benzoyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)-4-[3-(trifluoromethyl)phenoxy]oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3-benzoyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)-4-[3-(trifluoromethyl)phenoxy]oxolan-2-yl]methyl benzoate (PubChem CID 10841419) has the molecular formula C31H25F3N2O8 and a molecular weight of 610.54 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3-benzoyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)-4-[3-(trifluoromethyl)phenoxy]oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3-benzoyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)-4-[3-(trifluoromethyl)phenoxy]oxolan-2-yl]methyl benzoate
PubChem CID10841419
Molecular FormulaC31H25F3N2O8
Molecular Weight610.54 g/mol
Exact Mass610.16
IUPAC Name[(2R,3R,4R,5R)-3-benzoyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)-4-[3-(trifluoromethyl)phenoxy]oxolan-2-yl]methyl benzoate
SMILESCOc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2Oc2cccc(C(F)(F)F)c2)c(=O)n1
InChIInChI=1S/C31H25F3N2O8/c1-40-24-15-16-36(30(39)35-24)27-26(42-22-14-8-13-21(17-22)31(32,33)34)25(44-29(38)20-11-6-3-7-12-20)23(43-27)18-41-28(37)19-9-4-2-5-10-19/h2-17,23,25-27H,18H2,1H3/t23-,25-,26-,27-/m1/s1
InChIKeySEBKJBRTSLGISP-MIRJVGOZSA-N
XLogP4.70
TPSA115.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.54
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 125033423
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11376313
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59837284
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10257522
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 134928391
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-ethyl-4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14135541
[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate
CID 69098034
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate
CID 54684285
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 118205082
[(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10625008
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-methoxy-2-oxopyrimidin-1-yl)oxan-3-yl] 2,2,2-trichloroacetate
CID 131884624
[(2R,3R,4R,5R)-3-benzoyloxy-5-(4-hex-1-ynyl-2-oxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate
CID 22856730

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3-benzoyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)-4-[3-(trifluoromethyl)phenoxy]oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-3-benzoyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)-4-[3-(trifluoromethyl)phenoxy]oxolan-2-yl]methyl benzoate (CID 10841419) is [(2R,3R,4R,5R)-3-benzoyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)-4-[3-(trifluoromethyl)phenoxy]oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3-benzoyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)-4-[3-(trifluoromethyl)phenoxy]oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-3-benzoyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)-4-[3-(trifluoromethyl)phenoxy]oxolan-2-yl]methyl benzoate is COc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2Oc2cccc(C(F)(F)F)c2)c(=O)n1.
What is the InChIKey of [(2R,3R,4R,5R)-3-benzoyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)-4-[3-(trifluoromethyl)phenoxy]oxolan-2-yl]methyl benzoate?
The InChIKey is SEBKJBRTSLGISP-MIRJVGOZSA-N. The full InChI is InChI=1S/C31H25F3N2O8/c1-40-24-15-16-36(30(39)35-24)27-26(42-22-14-8-13-21(17-22)31(32,33)34)25(44-29(38)20-11-6-3-7-12-20)23(43-27)18-41-28(37)19-9-4-2-5-10-19/h2-17,23,25-27H,18H2,1H3/t23-,25-,26-,27-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3-benzoyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)-4-[3-(trifluoromethyl)phenoxy]oxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-3-benzoyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)-4-[3-(trifluoromethyl)phenoxy]oxolan-2-yl]methyl benzoate has a molecular weight of 610.54 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3-benzoyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)-4-[3-(trifluoromethyl)phenoxy]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10841419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).