4-[[(2R,3S,4S,5R)-2,5,6-tris[(4-cyanophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzonitrile

C38H34N4O6 — CID 3011256

IUPAC4-[[(2R,3S,4S,5R)-2,5,6-tris[(4-cyanophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COC[C@@H](OCc2ccc(C#N)cc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccc(C#N)cc2)OCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C38H34N4O6/c39-17-27-1-9-31(10-2-27)21-45-25-35(47-23-33-13-5-29(19-41)6-14-33)37(43)38(44)36(48-24-34-15-7-30(20-42)8-16-34)26-46-22-32-11-3-28(18-40)4-12-32/h1-16,35-38,43-44H,21-26H2/t35-,36-,37-,38-/m1/s1
InChIKeyGMRLNLALZAJUCH-SIMZDOAPSA-N
MW642.71 g/mol
LogP4.80
Rot. Bonds17

About 4-[[(2R,3S,4S,5R)-2,5,6-tris[(4-cyanophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzonitrile

4-[[(2R,3S,4S,5R)-2,5,6-tris[(4-cyanophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzonitrile (PubChem CID 3011256) has the molecular formula C38H34N4O6 and a molecular weight of 642.71 g/mol. Its IUPAC name is 4-[[(2R,3S,4S,5R)-2,5,6-tris[(4-cyanophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2R,3S,4S,5R)-2,5,6-tris[(4-cyanophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzonitrile
PubChem CID3011256
Molecular FormulaC38H34N4O6
Molecular Weight642.71 g/mol
Exact Mass642.25
IUPAC Name4-[[(2R,3S,4S,5R)-2,5,6-tris[(4-cyanophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COC[C@@H](OCc2ccc(C#N)cc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccc(C#N)cc2)OCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C38H34N4O6/c39-17-27-1-9-31(10-2-27)21-45-25-35(47-23-33-13-5-29(19-41)6-14-33)37(43)38(44)36(48-24-34-15-7-30(20-42)8-16-34)26-46-22-32-11-3-28(18-40)4-12-32/h1-16,35-38,43-44H,21-26H2/t35-,36-,37-,38-/m1/s1
InChIKeyGMRLNLALZAJUCH-SIMZDOAPSA-N
XLogP4.80
TPSA172.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.71
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4S,5R)-2,5,6-tris[(4-cyanophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzonitrile?
The IUPAC name of 4-[[(2R,3S,4S,5R)-2,5,6-tris[(4-cyanophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzonitrile (CID 3011256) is 4-[[(2R,3S,4S,5R)-2,5,6-tris[(4-cyanophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2R,3S,4S,5R)-2,5,6-tris[(4-cyanophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[(2R,3S,4S,5R)-2,5,6-tris[(4-cyanophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzonitrile is N#Cc1ccc(COC[C@@H](OCc2ccc(C#N)cc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccc(C#N)cc2)OCc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[[(2R,3S,4S,5R)-2,5,6-tris[(4-cyanophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzonitrile?
The InChIKey is GMRLNLALZAJUCH-SIMZDOAPSA-N. The full InChI is InChI=1S/C38H34N4O6/c39-17-27-1-9-31(10-2-27)21-45-25-35(47-23-33-13-5-29(19-41)6-14-33)37(43)38(44)36(48-24-34-15-7-30(20-42)8-16-34)26-46-22-32-11-3-28(18-40)4-12-32/h1-16,35-38,43-44H,21-26H2/t35-,36-,37-,38-/m1/s1.
What are the key properties of 4-[[(2R,3S,4S,5R)-2,5,6-tris[(4-cyanophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzonitrile?
4-[[(2R,3S,4S,5R)-2,5,6-tris[(4-cyanophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzonitrile has a molecular weight of 642.71 g/mol, XLogP of 4.80, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4S,5R)-2,5,6-tris[(4-cyanophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzonitrile is sourced from PubChem (CID 3011256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).