2-[[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile

C62H63NO11 — CID 122399089

IUPAC2-[[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile
SMILESN#Cc1ccccc1CO[C@H]1[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](O)O[C@@H]2COCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C62H63NO11/c63-35-51-33-19-20-34-52(51)42-71-60-57(68-39-48-27-13-4-14-28-48)55(67-38-47-25-11-3-12-26-47)53(43-65-36-45-21-7-1-8-22-45)73-62(60)74-56-54(44-66-37-46-23-9-2-10-24-46)72-61(64)59(70-41-50-31-17-6-18-32-50)58(56)69-40-49-29-15-5-16-30-49/h1-34,53-62,64H,36-44H2/t53-,54-,55-,56-,57+,58+,59-,60-,61+,62+/m1/s1
InChIKeyGUFUGFVZMCAGSA-WWBLMGCDSA-N
MW998.18 g/mol
LogP10.05
Rot. Bonds25

About 2-[[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile

2-[[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile (PubChem CID 122399089) has the molecular formula C62H63NO11 and a molecular weight of 998.18 g/mol. Its IUPAC name is 2-[[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-[[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile
PubChem CID122399089
Molecular FormulaC62H63NO11
Molecular Weight998.18 g/mol
Exact Mass997.44
IUPAC Name2-[[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile
SMILESN#Cc1ccccc1CO[C@H]1[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](O)O[C@@H]2COCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C62H63NO11/c63-35-51-33-19-20-34-52(51)42-71-60-57(68-39-48-27-13-4-14-28-48)55(67-38-47-25-11-3-12-26-47)53(43-65-36-45-21-7-1-8-22-45)73-62(60)74-56-54(44-66-37-46-23-9-2-10-24-46)72-61(64)59(70-41-50-31-17-6-18-32-50)58(56)69-40-49-29-15-5-16-30-49/h1-34,53-62,64H,36-44H2/t53-,54-,55-,56-,57+,58+,59-,60-,61+,62+/m1/s1
InChIKeyGUFUGFVZMCAGSA-WWBLMGCDSA-N
XLogP10.05
TPSA136.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.18
LogP ≤ 510.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-[[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile with MolForge

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Related Compounds

2-[[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile
CID 122399087
2-[[(2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile
CID 122399097
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-[[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-2-ol
CID 54589858
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
(3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 69266562
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 87498109
(3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-6-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
CID 11787527
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 54129005
(1S,2S,3R,4S,5R,6S)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexan-1-ol
CID 101187763

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile?
The IUPAC name of 2-[[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile (CID 122399089) is 2-[[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 2-[[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile?
The canonical SMILES for 2-[[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile is N#Cc1ccccc1CO[C@H]1[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](O)O[C@@H]2COCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 2-[[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile?
The InChIKey is GUFUGFVZMCAGSA-WWBLMGCDSA-N. The full InChI is InChI=1S/C62H63NO11/c63-35-51-33-19-20-34-52(51)42-71-60-57(68-39-48-27-13-4-14-28-48)55(67-38-47-25-11-3-12-26-47)53(43-65-36-45-21-7-1-8-22-45)73-62(60)74-56-54(44-66-37-46-23-9-2-10-24-46)72-61(64)59(70-41-50-31-17-6-18-32-50)58(56)69-40-49-29-15-5-16-30-49/h1-34,53-62,64H,36-44H2/t53-,54-,55-,56-,57+,58+,59-,60-,61+,62+/m1/s1.
What are the key properties of 2-[[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile?
2-[[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile has a molecular weight of 998.18 g/mol, XLogP of 10.05, 25 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 122399089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).