(2S,3R,4R,5S,6R)-3-azido-2-[(2R,3S,4R,5R)-5-azido-1,3,4,6-tetrakis(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C61H64N6O9 — CID 11607699

IUPAC(2S,3R,4R,5S,6R)-3-azido-2-[(2R,3S,4R,5R)-5-azido-1,3,4,6-tetrakis(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILES[N-]=[N+]=N[C@H]1[C@H](O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N=[N+]=[N-])O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C61H64N6O9/c62-66-64-53(43-68-36-46-22-8-1-9-23-46)57(71-39-49-28-14-4-15-29-49)58(72-40-50-30-16-5-17-31-50)54(44-69-37-47-24-10-2-11-25-47)75-61-56(65-67-63)60(74-42-52-34-20-7-21-35-52)59(73-41-51-32-18-6-19-33-51)55(76-61)45-70-38-48-26-12-3-13-27-48/h1-35,53-61H,36-45H2/t53-,54-,55-,56-,57-,58-,59-,60-,61-/m1/s1
InChIKeyFDFHUKFVRCQGTM-RJULVIRSSA-N
MW1025.22 g/mol
LogP12.45
Rot. Bonds31

About (2S,3R,4R,5S,6R)-3-azido-2-[(2R,3S,4R,5R)-5-azido-1,3,4,6-tetrakis(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2S,3R,4R,5S,6R)-3-azido-2-[(2R,3S,4R,5R)-5-azido-1,3,4,6-tetrakis(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 11607699) has the molecular formula C61H64N6O9 and a molecular weight of 1025.22 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-3-azido-2-[(2R,3S,4R,5R)-5-azido-1,3,4,6-tetrakis(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-3-azido-2-[(2R,3S,4R,5R)-5-azido-1,3,4,6-tetrakis(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID11607699
Molecular FormulaC61H64N6O9
Molecular Weight1025.22 g/mol
Exact Mass1024.47
IUPAC Name(2S,3R,4R,5S,6R)-3-azido-2-[(2R,3S,4R,5R)-5-azido-1,3,4,6-tetrakis(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILES[N-]=[N+]=N[C@H]1[C@H](O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N=[N+]=[N-])O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C61H64N6O9/c62-66-64-53(43-68-36-46-22-8-1-9-23-46)57(71-39-49-28-14-4-15-29-49)58(72-40-50-30-16-5-17-31-50)54(44-69-37-47-24-10-2-11-25-47)75-61-56(65-67-63)60(74-42-52-34-20-7-21-35-52)59(73-41-51-32-18-6-19-33-51)55(76-61)45-70-38-48-26-12-3-13-27-48/h1-35,53-61H,36-45H2/t53-,54-,55-,56-,57-,58-,59-,60-,61-/m1/s1
InChIKeyFDFHUKFVRCQGTM-RJULVIRSSA-N
XLogP12.45
TPSA180.59 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.22
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5S,6R)-3-azido-2-[(2R,3S,4R,5R)-5-azido-1,3,4,6-tetrakis(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane with MolForge

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Related Compounds

(2R,3R,4R,5R,6R)-3-azido-2-[(2S)-but-3-en-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101090917
(1S,2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11051363
(1S,2R,3S,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol
CID 10876698
[(2S,3S,4R,5S)-5-azido-2,3,4-tris(phenylmethoxy)-6-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl] 2,2-dimethylpropanoate
CID 54589947
(2R,3R,4S,5S,6S)-5-azido-2-[(2R,3R,4S,5S,6S)-5-azido-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101189718
(4R,5S,6S)-6-azido-1-phenyl-5-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-2-yn-4-ol
CID 23628566
(2R,3S,4R,5S,6S)-5-azido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 10815212
(1S,2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol
CID 11240319
(2R,3R,4R,5S,6R)-3-azido-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101090919
(3R,4S,5S,6R)-2-[(2S,4R)-2-azido-3,4-bis[(4-methoxyphenyl)methoxy]octadecoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11854013
[(3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] prop-1-en-2-yl carbonate
CID 10951852
2-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 11813096

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-3-azido-2-[(2R,3S,4R,5R)-5-azido-1,3,4,6-tetrakis(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2S,3R,4R,5S,6R)-3-azido-2-[(2R,3S,4R,5R)-5-azido-1,3,4,6-tetrakis(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 11607699) is (2S,3R,4R,5S,6R)-3-azido-2-[(2R,3S,4R,5R)-5-azido-1,3,4,6-tetrakis(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2S,3R,4R,5S,6R)-3-azido-2-[(2R,3S,4R,5R)-5-azido-1,3,4,6-tetrakis(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2S,3R,4R,5S,6R)-3-azido-2-[(2R,3S,4R,5R)-5-azido-1,3,4,6-tetrakis(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is [N-]=[N+]=N[C@H]1[C@H](O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N=[N+]=[N-])O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-3-azido-2-[(2R,3S,4R,5R)-5-azido-1,3,4,6-tetrakis(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is FDFHUKFVRCQGTM-RJULVIRSSA-N. The full InChI is InChI=1S/C61H64N6O9/c62-66-64-53(43-68-36-46-22-8-1-9-23-46)57(71-39-49-28-14-4-15-29-49)58(72-40-50-30-16-5-17-31-50)54(44-69-37-47-24-10-2-11-25-47)75-61-56(65-67-63)60(74-42-52-34-20-7-21-35-52)59(73-41-51-32-18-6-19-33-51)55(76-61)45-70-38-48-26-12-3-13-27-48/h1-35,53-61H,36-45H2/t53-,54-,55-,56-,57-,58-,59-,60-,61-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-3-azido-2-[(2R,3S,4R,5R)-5-azido-1,3,4,6-tetrakis(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2S,3R,4R,5S,6R)-3-azido-2-[(2R,3S,4R,5R)-5-azido-1,3,4,6-tetrakis(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 1025.22 g/mol, XLogP of 12.45, 31 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-3-azido-2-[(2R,3S,4R,5R)-5-azido-1,3,4,6-tetrakis(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 11607699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).