[(3S,6S)-3-(2-methylsulfonylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate

C18H18N2O7S — CID 155236205

IUPAC[(3S,6S)-3-(2-methylsulfonylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate
SMILESCS(=O)(=O)c1nccc(O[C@H]2COC3C2OC[C@@H]3OC(=O)c2ccccc2)n1
InChIInChI=1S/C18H18N2O7S/c1-28(22,23)18-19-8-7-14(20-18)26-12-9-24-16-13(10-25-15(12)16)27-17(21)11-5-3-2-4-6-11/h2-8,12-13,15-16H,9-10H2,1H3/t12-,13-,15?,16?/m0/s1
InChIKeyZYZAWZZCUILSCV-VRLRAXNCSA-N
MW406.42 g/mol
LogP0.65
Rot. Bonds5

About [(3S,6S)-3-(2-methylsulfonylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate

[(3S,6S)-3-(2-methylsulfonylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate (PubChem CID 155236205) has the molecular formula C18H18N2O7S and a molecular weight of 406.42 g/mol. Its IUPAC name is [(3S,6S)-3-(2-methylsulfonylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate.

Molecular Properties

Compound Name[(3S,6S)-3-(2-methylsulfonylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate
PubChem CID155236205
Molecular FormulaC18H18N2O7S
Molecular Weight406.42 g/mol
Exact Mass406.08
IUPAC Name[(3S,6S)-3-(2-methylsulfonylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate
SMILESCS(=O)(=O)c1nccc(O[C@H]2COC3C2OC[C@@H]3OC(=O)c2ccccc2)n1
InChIInChI=1S/C18H18N2O7S/c1-28(22,23)18-19-8-7-14(20-18)26-12-9-24-16-13(10-25-15(12)16)27-17(21)11-5-3-2-4-6-11/h2-8,12-13,15-16H,9-10H2,1H3/t12-,13-,15?,16?/m0/s1
InChIKeyZYZAWZZCUILSCV-VRLRAXNCSA-N
XLogP0.65
TPSA113.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[(3S,3aR,6S,6aR)-3-(2-methylsulfonylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate
CID 126667773
[(3aR,6S,6aR)-3-(2-methylsulfanylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate
CID 126652333
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
4-[(3S,4R)-4-fluorooxolan-3-yl]oxy-2-methylsulfonylpyrimidine
CID 168867290
tert-butyl 4-[[4-[[(3S,3aR,6S,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 126646203
[(3R,6R)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 118553452
[(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59330491
[(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane
CID 123797725
2-methylsulfonyl-4-phenoxypyrimidine
CID 15405455
[(3R,3aR,5R,6R,6aS)-5,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 69025684
[(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 101172944

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-3-(2-methylsulfonylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate?
The IUPAC name of [(3S,6S)-3-(2-methylsulfonylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate (CID 155236205) is [(3S,6S)-3-(2-methylsulfonylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate.
What is the SMILES notation for [(3S,6S)-3-(2-methylsulfonylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate?
The canonical SMILES for [(3S,6S)-3-(2-methylsulfonylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate is CS(=O)(=O)c1nccc(O[C@H]2COC3C2OC[C@@H]3OC(=O)c2ccccc2)n1.
What is the InChIKey of [(3S,6S)-3-(2-methylsulfonylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate?
The InChIKey is ZYZAWZZCUILSCV-VRLRAXNCSA-N. The full InChI is InChI=1S/C18H18N2O7S/c1-28(22,23)18-19-8-7-14(20-18)26-12-9-24-16-13(10-25-15(12)16)27-17(21)11-5-3-2-4-6-11/h2-8,12-13,15-16H,9-10H2,1H3/t12-,13-,15?,16?/m0/s1.
What are the key properties of [(3S,6S)-3-(2-methylsulfonylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate?
[(3S,6S)-3-(2-methylsulfonylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate has a molecular weight of 406.42 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-3-(2-methylsulfonylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate is sourced from PubChem (CID 155236205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).