(2S)-2-phenyl-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile

C19H25NO10 — CID 162935851

About (2S)-2-phenyl-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile

(2S)-2-phenyl-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile (PubChem CID 162935851) has the molecular formula C19H25NO10 and a molecular weight of 427.41 g/mol. Its IUPAC name is (2S)-2-phenyl-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile.

Molecular Properties

• Compound Name: (2S)-2-phenyl-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile
• PubChem CID: 162935851
• Molecular Formula: C19H25NO10
• Molecular Weight: 427.41 g/mol
• Exact Mass: 427.15
• IUPAC Name: (2S)-2-phenyl-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile
• SMILES: N#C[C@@H](O[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1
• InChI: InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14-,15+,16+,17+,18+,19+/m1/s1
• InChIKey: YYYCJNDALLBNEG-VFNZCLKPSA-N
• XLogP: -2.47
• TPSA: 182.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	427.41
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile?

The IUPAC name of (2S)-2-phenyl-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile (CID 162935851) is (2S)-2-phenyl-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile.

What is the SMILES notation for (2S)-2-phenyl-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile?

The canonical SMILES for (2S)-2-phenyl-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile is N#C[C@@H](O[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1.

What is the InChIKey of (2S)-2-phenyl-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile?

The InChIKey is YYYCJNDALLBNEG-VFNZCLKPSA-N. The full InChI is InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14-,15+,16+,17+,18+,19+/m1/s1.

What are the key properties of (2S)-2-phenyl-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile?

(2S)-2-phenyl-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile has a molecular weight of 427.41 g/mol, XLogP of -2.47, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-phenyl-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile is sourced from PubChem (CID 162935851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).