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

C62H63NO11 — CID 122399097

IUPAC2-[[(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
SMILESN#Cc1ccccc1CO[C@H]1[C@@H](OC[C@H]2O[C@H](O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C62H63NO11/c63-35-51-33-19-20-34-52(51)42-71-60-58(69-40-49-29-15-5-16-30-49)55(66-37-46-23-9-2-10-24-46)53(43-65-36-45-21-7-1-8-22-45)74-62(60)72-44-54-56(67-38-47-25-11-3-12-26-47)57(68-39-48-27-13-4-14-28-48)59(61(64)73-54)70-41-50-31-17-6-18-32-50/h1-34,53-62,64H,36-44H2/t53-,54-,55-,56-,57+,58+,59-,60-,61+,62+/m1/s1
InChIKeyULLCNWSGFWLXHY-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-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-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-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile (PubChem CID 122399097) 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-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-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-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile
PubChem CID122399097
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-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile
SMILESN#Cc1ccccc1CO[C@H]1[C@@H](OC[C@H]2O[C@H](O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C62H63NO11/c63-35-51-33-19-20-34-52(51)42-71-60-58(69-40-49-29-15-5-16-30-49)55(66-37-46-23-9-2-10-24-46)53(43-65-36-45-21-7-1-8-22-45)74-62(60)72-44-54-56(67-38-47-25-11-3-12-26-47)57(68-39-48-27-13-4-14-28-48)59(61(64)73-54)70-41-50-31-17-6-18-32-50/h1-34,53-62,64H,36-44H2/t53-,54-,55-,56-,57+,58+,59-,60-,61+,62+/m1/s1
InChIKeyULLCNWSGFWLXHY-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-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile with MolForge

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Related Compounds

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
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
(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,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 14018148
(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
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(2S,3S,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 101466652
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 100914116
(2S,3R,4S,5R,6R)-6-[[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 171124593
(2S,4S,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-6-[[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 146032483

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccccc1CO[C@H]1[C@@H](OC[C@H]2O[C@H](O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)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-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile?
The InChIKey is ULLCNWSGFWLXHY-WWBLMGCDSA-N. The full InChI is InChI=1S/C62H63NO11/c63-35-51-33-19-20-34-52(51)42-71-60-58(69-40-49-29-15-5-16-30-49)55(66-37-46-23-9-2-10-24-46)53(43-65-36-45-21-7-1-8-22-45)74-62(60)72-44-54-56(67-38-47-25-11-3-12-26-47)57(68-39-48-27-13-4-14-28-48)59(61(64)73-54)70-41-50-31-17-6-18-32-50/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-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-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-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-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-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 122399097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).