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

C18H18N2O5S — CID 126652333

IUPAC[(3aR,6S,6aR)-3-(2-methylsulfanylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate
SMILESCSc1nccc(OC2CO[C@@H]3[C@@H](OC(=O)c4ccccc4)CO[C@H]23)n1
InChIInChI=1S/C18H18N2O5S/c1-26-18-19-8-7-14(20-18)24-12-9-22-16-13(10-23-15(12)16)25-17(21)11-5-3-2-4-6-11/h2-8,12-13,15-16H,9-10H2,1H3/t12?,13-,15+,16+/m0/s1
InChIKeyOAFFWGCGCWWUMT-CCQOOCRRSA-N
MW374.42 g/mol
LogP1.97
Rot. Bonds5

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

[(3aR,6S,6aR)-3-(2-methylsulfanylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate (PubChem CID 126652333) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is [(3aR,6S,6aR)-3-(2-methylsulfanylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate.

Molecular Properties

Compound Name[(3aR,6S,6aR)-3-(2-methylsulfanylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate
PubChem CID126652333
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name[(3aR,6S,6aR)-3-(2-methylsulfanylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate
SMILESCSc1nccc(OC2CO[C@@H]3[C@@H](OC(=O)c4ccccc4)CO[C@H]23)n1
InChIInChI=1S/C18H18N2O5S/c1-26-18-19-8-7-14(20-18)24-12-9-22-16-13(10-23-15(12)16)25-17(21)11-5-3-2-4-6-11/h2-8,12-13,15-16H,9-10H2,1H3/t12?,13-,15+,16+/m0/s1
InChIKeyOAFFWGCGCWWUMT-CCQOOCRRSA-N
XLogP1.97
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3aR,6S,6aR)-3-(2-methylsulfanylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,6aR)-3-(2-methylsulfanylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate?
The IUPAC name of [(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) is [(3aR,6S,6aR)-3-(2-methylsulfanylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate.
What is the SMILES notation for [(3aR,6S,6aR)-3-(2-methylsulfanylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate?
The canonical SMILES for [(3aR,6S,6aR)-3-(2-methylsulfanylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate is CSc1nccc(OC2CO[C@@H]3[C@@H](OC(=O)c4ccccc4)CO[C@H]23)n1.
What is the InChIKey of [(3aR,6S,6aR)-3-(2-methylsulfanylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate?
The InChIKey is OAFFWGCGCWWUMT-CCQOOCRRSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-26-18-19-8-7-14(20-18)24-12-9-22-16-13(10-23-15(12)16)25-17(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 [(3aR,6S,6aR)-3-(2-methylsulfanylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate?
[(3aR,6S,6aR)-3-(2-methylsulfanylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate has a molecular weight of 374.42 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,6aR)-3-(2-methylsulfanylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate is sourced from PubChem (CID 126652333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).