[(1S,3R,3aR,7aS)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl]methyl acetate

C15H17FN2O5 — CID 25268665

IUPAC[(1S,3R,3aR,7aS)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]2CC=CC[C@@H]21
InChIInChI=1S/C15H17FN2O5/c1-8(19)22-7-12-9-4-2-3-5-10(9)14(23-12)18-6-11(16)13(20)17-15(18)21/h2-3,6,9-10,12,14H,4-5,7H2,1H3,(H,17,20,21)/t9-,10+,12+,14+/m0/s1
InChIKeyWSHQCUDIZYSLCT-UZWIWUQPSA-N
MW324.31 g/mol
LogP0.72
Rot. Bonds3

About [(1S,3R,3aR,7aS)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl]methyl acetate

[(1S,3R,3aR,7aS)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl]methyl acetate (PubChem CID 25268665) has the molecular formula C15H17FN2O5 and a molecular weight of 324.31 g/mol. Its IUPAC name is [(1S,3R,3aR,7aS)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,3R,3aR,7aS)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl]methyl acetate
PubChem CID25268665
Molecular FormulaC15H17FN2O5
Molecular Weight324.31 g/mol
Exact Mass324.11
IUPAC Name[(1S,3R,3aR,7aS)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]2CC=CC[C@@H]21
InChIInChI=1S/C15H17FN2O5/c1-8(19)22-7-12-9-4-2-3-5-10(9)14(23-12)18-6-11(16)13(20)17-15(18)21/h2-3,6,9-10,12,14H,4-5,7H2,1H3,(H,17,20,21)/t9-,10+,12+,14+/m0/s1
InChIKeyWSHQCUDIZYSLCT-UZWIWUQPSA-N
XLogP0.72
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 14530807
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 123750078
[(4S,5R)-2-(acetyloxymethyl)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 170391685
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 135391183
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl prop-2-enoate
CID 14539818
[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 177270387
[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 57200726
[(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57495094
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,4,6-trimethylbenzoate
CID 10136124
[(2R,3R,4R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate
CID 10005546

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,3aR,7aS)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl]methyl acetate?
The IUPAC name of [(1S,3R,3aR,7aS)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl]methyl acetate (CID 25268665) is [(1S,3R,3aR,7aS)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl]methyl acetate.
What is the SMILES notation for [(1S,3R,3aR,7aS)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl]methyl acetate?
The canonical SMILES for [(1S,3R,3aR,7aS)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]2CC=CC[C@@H]21.
What is the InChIKey of [(1S,3R,3aR,7aS)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl]methyl acetate?
The InChIKey is WSHQCUDIZYSLCT-UZWIWUQPSA-N. The full InChI is InChI=1S/C15H17FN2O5/c1-8(19)22-7-12-9-4-2-3-5-10(9)14(23-12)18-6-11(16)13(20)17-15(18)21/h2-3,6,9-10,12,14H,4-5,7H2,1H3,(H,17,20,21)/t9-,10+,12+,14+/m0/s1.
What are the key properties of [(1S,3R,3aR,7aS)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl]methyl acetate?
[(1S,3R,3aR,7aS)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl]methyl acetate has a molecular weight of 324.31 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,3aR,7aS)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl]methyl acetate is sourced from PubChem (CID 25268665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).