2-phenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile

C14H17NO6 — CID 576072

IUPAC2-phenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
SMILESN#CC(OC1OC(CO)C(O)C(O)C1O)c1ccccc1
InChIInChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2
InChIKeyZKSZEJFBGODIJW-UHFFFAOYSA-N
MW295.29 g/mol
LogP-0.93
Rot. Bonds4

About 2-phenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile

2-phenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile (PubChem CID 576072) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-phenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-phenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
PubChem CID576072
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name2-phenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
SMILESN#CC(OC1OC(CO)C(O)C(O)C1O)c1ccccc1
InChIInChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2
InChIKeyZKSZEJFBGODIJW-UHFFFAOYSA-N
XLogP-0.93
TPSA123.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile?
The IUPAC name of 2-phenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile (CID 576072) is 2-phenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile.
What is the SMILES notation for 2-phenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile?
The canonical SMILES for 2-phenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile is N#CC(OC1OC(CO)C(O)C(O)C1O)c1ccccc1.
What is the InChIKey of 2-phenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile?
The InChIKey is ZKSZEJFBGODIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2.
What are the key properties of 2-phenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile?
2-phenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile has a molecular weight of 295.29 g/mol, XLogP of -0.93, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile is sourced from PubChem (CID 576072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).