[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-(trifluoromethyl)benzoate

C18H12F4N2O8 — CID 172580611

IUPAC[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-(trifluoromethyl)benzoate
SMILESO=C1O[C@H]2[C@H](n3ccc(=O)[nH]c3=O)O[C@](F)(COC(=O)c3ccc(C(F)(F)F)cc3)[C@H]2O1
InChIInChI=1S/C18H12F4N2O8/c19-17(7-29-14(26)8-1-3-9(4-2-8)18(20,21)22)12-11(30-16(28)31-12)13(32-17)24-6-5-10(25)23-15(24)27/h1-6,11-13H,7H2,(H,23,25,27)/t11-,12+,13-,17-/m1/s1
InChIKeySKHSSACKSLJBAG-IPJQOSJUSA-N
MW460.29 g/mol
LogP1.51
Rot. Bonds4

About [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-(trifluoromethyl)benzoate

[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-(trifluoromethyl)benzoate (PubChem CID 172580611) has the molecular formula C18H12F4N2O8 and a molecular weight of 460.29 g/mol. Its IUPAC name is [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-(trifluoromethyl)benzoate
PubChem CID172580611
Molecular FormulaC18H12F4N2O8
Molecular Weight460.29 g/mol
Exact Mass460.05
IUPAC Name[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-(trifluoromethyl)benzoate
SMILESO=C1O[C@H]2[C@H](n3ccc(=O)[nH]c3=O)O[C@](F)(COC(=O)c3ccc(C(F)(F)F)cc3)[C@H]2O1
InChIInChI=1S/C18H12F4N2O8/c19-17(7-29-14(26)8-1-3-9(4-2-8)18(20,21)22)12-11(30-16(28)31-12)13(32-17)24-6-5-10(25)23-15(24)27/h1-6,11-13H,7H2,(H,23,25,27)/t11-,12+,13-,17-/m1/s1
InChIKeySKHSSACKSLJBAG-IPJQOSJUSA-N
XLogP1.51
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.29
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-(trifluoromethyl)benzoate with MolForge

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Related Compounds

[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 1H-imidazole-5-carboxylate
CID 172580467
O-[[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl] 2-methylpropanethioate
CID 172580781
[(2S,3S,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 137381150
[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 123417539
[(2R,3R,4R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate
CID 175677936
[(3aS,4S,6R,6aR)-6-[3-(2,2-dimethylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl pyridine-3-carboxylate
CID 177260957
[(2S,4S,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2,3-difluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126723883
[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 90254332
[(2R,3R,4S,5R)-4-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)oxolan-3-yl] benzoate
CID 90254272
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate
CID 90251471
1-[(3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118233305
[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11560059

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-(trifluoromethyl)benzoate?
The IUPAC name of [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-(trifluoromethyl)benzoate (CID 172580611) is [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-(trifluoromethyl)benzoate is O=C1O[C@H]2[C@H](n3ccc(=O)[nH]c3=O)O[C@](F)(COC(=O)c3ccc(C(F)(F)F)cc3)[C@H]2O1.
What is the InChIKey of [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-(trifluoromethyl)benzoate?
The InChIKey is SKHSSACKSLJBAG-IPJQOSJUSA-N. The full InChI is InChI=1S/C18H12F4N2O8/c19-17(7-29-14(26)8-1-3-9(4-2-8)18(20,21)22)12-11(30-16(28)31-12)13(32-17)24-6-5-10(25)23-15(24)27/h1-6,11-13H,7H2,(H,23,25,27)/t11-,12+,13-,17-/m1/s1.
What are the key properties of [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-(trifluoromethyl)benzoate?
[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-(trifluoromethyl)benzoate has a molecular weight of 460.29 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 172580611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).