4-[[(2R,3S,4S,5R)-6-[(4-cyanophenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzonitrile

C36H36N2O6 — CID 3011281

IUPAC4-[[(2R,3S,4S,5R)-6-[(4-cyanophenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COC[C@@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccc(C#N)cc2)OCc2ccccc2)cc1
InChIInChI=1S/C36H36N2O6/c37-19-27-11-15-31(16-12-27)21-41-25-33(43-23-29-7-3-1-4-8-29)35(39)36(40)34(44-24-30-9-5-2-6-10-30)26-42-22-32-17-13-28(20-38)14-18-32/h1-18,33-36,39-40H,21-26H2/t33-,34-,35-,36-/m1/s1
InChIKeyWOTZXYHAHUANKS-MGXDLYCJSA-N
MW592.69 g/mol
LogP5.06
Rot. Bonds17

About 4-[[(2R,3S,4S,5R)-6-[(4-cyanophenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzonitrile

4-[[(2R,3S,4S,5R)-6-[(4-cyanophenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzonitrile (PubChem CID 3011281) has the molecular formula C36H36N2O6 and a molecular weight of 592.69 g/mol. Its IUPAC name is 4-[[(2R,3S,4S,5R)-6-[(4-cyanophenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2R,3S,4S,5R)-6-[(4-cyanophenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzonitrile
PubChem CID3011281
Molecular FormulaC36H36N2O6
Molecular Weight592.69 g/mol
Exact Mass592.26
IUPAC Name4-[[(2R,3S,4S,5R)-6-[(4-cyanophenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COC[C@@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccc(C#N)cc2)OCc2ccccc2)cc1
InChIInChI=1S/C36H36N2O6/c37-19-27-11-15-31(16-12-27)21-41-25-33(43-23-29-7-3-1-4-8-29)35(39)36(40)34(44-24-30-9-5-2-6-10-30)26-42-22-32-17-13-28(20-38)14-18-32/h1-18,33-36,39-40H,21-26H2/t33-,34-,35-,36-/m1/s1
InChIKeyWOTZXYHAHUANKS-MGXDLYCJSA-N
XLogP5.06
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4S,5R)-6-[(4-cyanophenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzonitrile?
The IUPAC name of 4-[[(2R,3S,4S,5R)-6-[(4-cyanophenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzonitrile (CID 3011281) is 4-[[(2R,3S,4S,5R)-6-[(4-cyanophenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2R,3S,4S,5R)-6-[(4-cyanophenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[(2R,3S,4S,5R)-6-[(4-cyanophenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzonitrile is N#Cc1ccc(COC[C@@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccc(C#N)cc2)OCc2ccccc2)cc1.
What is the InChIKey of 4-[[(2R,3S,4S,5R)-6-[(4-cyanophenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzonitrile?
The InChIKey is WOTZXYHAHUANKS-MGXDLYCJSA-N. The full InChI is InChI=1S/C36H36N2O6/c37-19-27-11-15-31(16-12-27)21-41-25-33(43-23-29-7-3-1-4-8-29)35(39)36(40)34(44-24-30-9-5-2-6-10-30)26-42-22-32-17-13-28(20-38)14-18-32/h1-18,33-36,39-40H,21-26H2/t33-,34-,35-,36-/m1/s1.
What are the key properties of 4-[[(2R,3S,4S,5R)-6-[(4-cyanophenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzonitrile?
4-[[(2R,3S,4S,5R)-6-[(4-cyanophenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzonitrile has a molecular weight of 592.69 g/mol, XLogP of 5.06, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4S,5R)-6-[(4-cyanophenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzonitrile is sourced from PubChem (CID 3011281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).