[(3R,6S)-4-benzoyloxy-6-(2,4-dioxo-1H-pyrimidin-3-yl)-1-fluoro-2-oxabicyclo[3.1.0]hexan-3-yl]methyl benzoate

C24H19FN2O7 — CID 174151197

IUPAC[(3R,6S)-4-benzoyloxy-6-(2,4-dioxo-1H-pyrimidin-3-yl)-1-fluoro-2-oxabicyclo[3.1.0]hexan-3-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC2(F)C(C1OC(=O)c1ccccc1)[C@@H]2n1c(=O)cc[nH]c1=O)c1ccccc1
InChIInChI=1S/C24H19FN2O7/c25-24-18(20(24)27-17(28)11-12-26-23(27)31)19(33-22(30)15-9-5-2-6-10-15)16(34-24)13-32-21(29)14-7-3-1-4-8-14/h1-12,16,18-20H,13H2,(H,26,31)/t16-,18?,19?,20+,24?/m1/s1
InChIKeyFOQAVNVZZRNQTQ-LYOLDGHMSA-N
MW466.42 g/mol
LogP1.85
Rot. Bonds6

About [(3R,6S)-4-benzoyloxy-6-(2,4-dioxo-1H-pyrimidin-3-yl)-1-fluoro-2-oxabicyclo[3.1.0]hexan-3-yl]methyl benzoate

[(3R,6S)-4-benzoyloxy-6-(2,4-dioxo-1H-pyrimidin-3-yl)-1-fluoro-2-oxabicyclo[3.1.0]hexan-3-yl]methyl benzoate (PubChem CID 174151197) has the molecular formula C24H19FN2O7 and a molecular weight of 466.42 g/mol. Its IUPAC name is [(3R,6S)-4-benzoyloxy-6-(2,4-dioxo-1H-pyrimidin-3-yl)-1-fluoro-2-oxabicyclo[3.1.0]hexan-3-yl]methyl benzoate.

Molecular Properties

Compound Name[(3R,6S)-4-benzoyloxy-6-(2,4-dioxo-1H-pyrimidin-3-yl)-1-fluoro-2-oxabicyclo[3.1.0]hexan-3-yl]methyl benzoate
PubChem CID174151197
Molecular FormulaC24H19FN2O7
Molecular Weight466.42 g/mol
Exact Mass466.12
IUPAC Name[(3R,6S)-4-benzoyloxy-6-(2,4-dioxo-1H-pyrimidin-3-yl)-1-fluoro-2-oxabicyclo[3.1.0]hexan-3-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC2(F)C(C1OC(=O)c1ccccc1)[C@@H]2n1c(=O)cc[nH]c1=O)c1ccccc1
InChIInChI=1S/C24H19FN2O7/c25-24-18(20(24)27-17(28)11-12-26-23(27)31)19(33-22(30)15-9-5-2-6-10-15)16(34-24)13-32-21(29)14-7-3-1-4-8-14/h1-12,16,18-20H,13H2,(H,26,31)/t16-,18?,19?,20+,24?/m1/s1
InChIKeyFOQAVNVZZRNQTQ-LYOLDGHMSA-N
XLogP1.85
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3R,6S)-4-benzoyloxy-6-(2,4-dioxo-1H-pyrimidin-3-yl)-1-fluoro-2-oxabicyclo[3.1.0]hexan-3-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-3-benzoyloxy-5-(2,4-dioxo-1H-pyrimidin-3-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 169242858
[(2R,3R,4S,5R)-3-benzoyloxy-5-(2,4-dioxo-1H-pyrimidin-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 121305175
[(2R,3R,4R,5S)-3,5-dibenzoyloxy-4,5-difluorooxolan-2-yl]methyl benzoate
CID 141214432
(8,9-dibenzoyloxy-2,3-dioxo-6-oxa-1,4-diazaspiro[4.4]nonan-7-yl)methyl benzoate
CID 134847513
[(2R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
CID 45038807
(3,4,5-tribenzoyloxy-6-bromo-6-carbamoyloxan-2-yl)methyl benzoate
CID 85352243
[(4S)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 59915156
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 101395080
[(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate
CID 10348324
[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 15673520
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dimethyl-2,4-dioxo-1H-pteridin-3-yl)oxolan-2-yl]methyl benzoate
CID 134914535
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromo-6-cyanooxan-2-yl]methyl benzoate
CID 11399745

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-4-benzoyloxy-6-(2,4-dioxo-1H-pyrimidin-3-yl)-1-fluoro-2-oxabicyclo[3.1.0]hexan-3-yl]methyl benzoate?
The IUPAC name of [(3R,6S)-4-benzoyloxy-6-(2,4-dioxo-1H-pyrimidin-3-yl)-1-fluoro-2-oxabicyclo[3.1.0]hexan-3-yl]methyl benzoate (CID 174151197) is [(3R,6S)-4-benzoyloxy-6-(2,4-dioxo-1H-pyrimidin-3-yl)-1-fluoro-2-oxabicyclo[3.1.0]hexan-3-yl]methyl benzoate.
What is the SMILES notation for [(3R,6S)-4-benzoyloxy-6-(2,4-dioxo-1H-pyrimidin-3-yl)-1-fluoro-2-oxabicyclo[3.1.0]hexan-3-yl]methyl benzoate?
The canonical SMILES for [(3R,6S)-4-benzoyloxy-6-(2,4-dioxo-1H-pyrimidin-3-yl)-1-fluoro-2-oxabicyclo[3.1.0]hexan-3-yl]methyl benzoate is O=C(OC[C@H]1OC2(F)C(C1OC(=O)c1ccccc1)[C@@H]2n1c(=O)cc[nH]c1=O)c1ccccc1.
What is the InChIKey of [(3R,6S)-4-benzoyloxy-6-(2,4-dioxo-1H-pyrimidin-3-yl)-1-fluoro-2-oxabicyclo[3.1.0]hexan-3-yl]methyl benzoate?
The InChIKey is FOQAVNVZZRNQTQ-LYOLDGHMSA-N. The full InChI is InChI=1S/C24H19FN2O7/c25-24-18(20(24)27-17(28)11-12-26-23(27)31)19(33-22(30)15-9-5-2-6-10-15)16(34-24)13-32-21(29)14-7-3-1-4-8-14/h1-12,16,18-20H,13H2,(H,26,31)/t16-,18?,19?,20+,24?/m1/s1.
What are the key properties of [(3R,6S)-4-benzoyloxy-6-(2,4-dioxo-1H-pyrimidin-3-yl)-1-fluoro-2-oxabicyclo[3.1.0]hexan-3-yl]methyl benzoate?
[(3R,6S)-4-benzoyloxy-6-(2,4-dioxo-1H-pyrimidin-3-yl)-1-fluoro-2-oxabicyclo[3.1.0]hexan-3-yl]methyl benzoate has a molecular weight of 466.42 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-4-benzoyloxy-6-(2,4-dioxo-1H-pyrimidin-3-yl)-1-fluoro-2-oxabicyclo[3.1.0]hexan-3-yl]methyl benzoate is sourced from PubChem (CID 174151197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).