[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

C24H26F3NO10S — CID 143739323

IUPAC[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
SMILESCC(C)Oc1cc(C#N)c(Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H26F3NO10S/c1-12(2)36-18-9-15(10-28)14(7-13-3-5-16(6-4-13)38-39(34,35)24(25,26)27)8-17(18)23(33)22(32)21(31)20(30)19(11-29)37-23/h3-6,8-9,12,19-22,29-33H,7,11H2,1-2H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyBOEXYFSAOTWIRV-XNBWIAOKSA-N
MW577.53 g/mol
LogP0.78
Rot. Bonds8

About [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

[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 (PubChem CID 143739323) has the molecular formula C24H26F3NO10S and a molecular weight of 577.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID143739323
Molecular FormulaC24H26F3NO10S
Molecular Weight577.53 g/mol
Exact Mass577.12
IUPAC Name[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
SMILESCC(C)Oc1cc(C#N)c(Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H26F3NO10S/c1-12(2)36-18-9-15(10-28)14(7-13-3-5-16(6-4-13)38-39(34,35)24(25,26)27)8-17(18)23(33)22(32)21(31)20(30)19(11-29)37-23/h3-6,8-9,12,19-22,29-33H,7,11H2,1-2H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyBOEXYFSAOTWIRV-XNBWIAOKSA-N
XLogP0.78
TPSA186.77 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.53
LogP ≤ 50.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)Oc1cc(C#N)c(Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [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?
The InChIKey is BOEXYFSAOTWIRV-XNBWIAOKSA-N. The full InChI is InChI=1S/C24H26F3NO10S/c1-12(2)36-18-9-15(10-28)14(7-13-3-5-16(6-4-13)38-39(34,35)24(25,26)27)8-17(18)23(33)22(32)21(31)20(30)19(11-29)37-23/h3-6,8-9,12,19-22,29-33H,7,11H2,1-2H3/t19-,20-,21+,22-,23-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 577.53 g/mol, XLogP of 0.78, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 143739323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).