[4-[[2-cyano-4-[(3S)-oxolan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate

C25H26F3NO11S — CID 87757053

IUPAC[4-[[2-cyano-4-[(3S)-oxolan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate
SMILESN#Cc1cc(O[C@H]2CCOC2)c([C@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C25H26F3NO11S/c26-25(27,28)41(35,36)40-16-3-1-13(2-4-16)7-14-8-18(19(9-15(14)10-29)38-17-5-6-37-12-17)24(34)23(33)22(32)21(31)20(11-30)39-24/h1-4,8-9,17,20-23,30-34H,5-7,11-12H2/t17-,20+,21+,22-,23+,24-/m0/s1
InChIKeyJOHVGVZTOBZSPX-UQDMXIALSA-N
MW605.54 g/mol
LogP0.16
Rot. Bonds8

About [4-[[2-cyano-4-[(3S)-oxolan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate

[4-[[2-cyano-4-[(3S)-oxolan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate (PubChem CID 87757053) has the molecular formula C25H26F3NO11S and a molecular weight of 605.54 g/mol. Its IUPAC name is [4-[[2-cyano-4-[(3S)-oxolan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[[2-cyano-4-[(3S)-oxolan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate
PubChem CID87757053
Molecular FormulaC25H26F3NO11S
Molecular Weight605.54 g/mol
Exact Mass605.12
IUPAC Name[4-[[2-cyano-4-[(3S)-oxolan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate
SMILESN#Cc1cc(O[C@H]2CCOC2)c([C@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C25H26F3NO11S/c26-25(27,28)41(35,36)40-16-3-1-13(2-4-16)7-14-8-18(19(9-15(14)10-29)38-17-5-6-37-12-17)24(34)23(33)22(32)21(31)20(11-30)39-24/h1-4,8-9,17,20-23,30-34H,5-7,11-12H2/t17-,20+,21+,22-,23+,24-/m0/s1
InChIKeyJOHVGVZTOBZSPX-UQDMXIALSA-N
XLogP0.16
TPSA196.00 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.54
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-[[2-cyano-4-[(3S)-oxolan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate with MolForge

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Related Compounds

2-[(4-ethylphenyl)methyl]-5-[(3R)-oxolan-3-yl]oxy-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143739374
[4-[[2-cyano-4-propan-2-yloxy-5-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate
CID 143739323
[4-[[2-cyano-4-methylsulfanyl-5-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate
CID 143739383
2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile
CID 91013258
5-cyclobutyloxy-2-[(4-hydroxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 69260575
5-cyclobutyloxy-2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 69261413
5-ethoxy-2-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143739474
2-[(4-cyclopropylphenyl)methyl]-5-hydroxy-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 69261958
2-[(4-ethylphenyl)methyl]-5-hydroxy-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 86656438
2-[(4-ethylphenyl)methyl]-5-methylsulfanyl-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143739290
2-cyclobutyloxy-6-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 140547288
2-[(4-ethoxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 67131591

Frequently Asked Questions

What is the IUPAC name of [4-[[2-cyano-4-[(3S)-oxolan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[[2-cyano-4-[(3S)-oxolan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate (CID 87757053) is [4-[[2-cyano-4-[(3S)-oxolan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[[2-cyano-4-[(3S)-oxolan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[[2-cyano-4-[(3S)-oxolan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate is N#Cc1cc(O[C@H]2CCOC2)c([C@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[[2-cyano-4-[(3S)-oxolan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is JOHVGVZTOBZSPX-UQDMXIALSA-N. The full InChI is InChI=1S/C25H26F3NO11S/c26-25(27,28)41(35,36)40-16-3-1-13(2-4-16)7-14-8-18(19(9-15(14)10-29)38-17-5-6-37-12-17)24(34)23(33)22(32)21(31)20(11-30)39-24/h1-4,8-9,17,20-23,30-34H,5-7,11-12H2/t17-,20+,21+,22-,23+,24-/m0/s1.
What are the key properties of [4-[[2-cyano-4-[(3S)-oxolan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate?
[4-[[2-cyano-4-[(3S)-oxolan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 605.54 g/mol, XLogP of 0.16, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-cyano-4-[(3S)-oxolan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87757053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).