3-[[(2R,3R,4S,5R,6R)-2-(5-azidopentoxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxymethyl]pyridine

C32H40N4O6 — CID 11082409

IUPAC3-[[(2R,3R,4S,5R,6R)-2-(5-azidopentoxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxymethyl]pyridine
SMILESCO[C@@H]1O[C@H](COCCCCCN=[N+]=[N-])[C@@H](OCc2cccnc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C32H40N4O6/c1-37-32-31(41-22-26-14-7-3-8-15-26)30(40-21-25-12-5-2-6-13-25)29(39-23-27-16-11-17-34-20-27)28(42-32)24-38-19-10-4-9-18-35-36-33/h2-3,5-8,11-17,20,28-32H,4,9-10,18-19,21-24H2,1H3/t28-,29-,30+,31-,32-/m1/s1
InChIKeyFPLXWSYTDFMUNJ-HXBJCGEWSA-N
MW576.69 g/mol
LogP6.01
Rot. Bonds18

About 3-[[(2R,3R,4S,5R,6R)-2-(5-azidopentoxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxymethyl]pyridine

3-[[(2R,3R,4S,5R,6R)-2-(5-azidopentoxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxymethyl]pyridine (PubChem CID 11082409) has the molecular formula C32H40N4O6 and a molecular weight of 576.69 g/mol. Its IUPAC name is 3-[[(2R,3R,4S,5R,6R)-2-(5-azidopentoxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxymethyl]pyridine.

Molecular Properties

Compound Name3-[[(2R,3R,4S,5R,6R)-2-(5-azidopentoxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxymethyl]pyridine
PubChem CID11082409
Molecular FormulaC32H40N4O6
Molecular Weight576.69 g/mol
Exact Mass576.29
IUPAC Name3-[[(2R,3R,4S,5R,6R)-2-(5-azidopentoxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxymethyl]pyridine
SMILESCO[C@@H]1O[C@H](COCCCCCN=[N+]=[N-])[C@@H](OCc2cccnc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C32H40N4O6/c1-37-32-31(41-22-26-14-7-3-8-15-26)30(40-21-25-12-5-2-6-13-25)29(39-23-27-16-11-17-34-20-27)28(42-32)24-38-19-10-4-9-18-35-36-33/h2-3,5-8,11-17,20,28-32H,4,9-10,18-19,21-24H2,1H3/t28-,29-,30+,31-,32-/m1/s1
InChIKeyFPLXWSYTDFMUNJ-HXBJCGEWSA-N
XLogP6.01
TPSA117.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(2R,3R,4S,5R,6R)-6-(4-azidobutoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyethyl]-1H-indole
CID 54059930
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(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
(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
(2R,3R,4S,5R,6S)-2-(chloromethoxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 54470697
(2R,3R,4S,5R,6R)-2-methoxy-3-[(2R,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101143250
(2S,3S,4S,5R,6R)-2-methoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 67155731
(2R,3R,4S,5R)-2-(8-bromooctoxymethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 166517588
(2S,3S,4S,5R,6S)-2-(iodomethyl)-6-methoxy-4,5-bis(phenylmethoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 10079675
(2S,3R,4R,5R)-2,3-dimethoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 59796294
(2S,3R,4R,5R,6R)-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]peroxyoxane
CID 100959674

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,4S,5R,6R)-2-(5-azidopentoxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxymethyl]pyridine?
The IUPAC name of 3-[[(2R,3R,4S,5R,6R)-2-(5-azidopentoxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxymethyl]pyridine (CID 11082409) is 3-[[(2R,3R,4S,5R,6R)-2-(5-azidopentoxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxymethyl]pyridine.
What is the SMILES notation for 3-[[(2R,3R,4S,5R,6R)-2-(5-azidopentoxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxymethyl]pyridine?
The canonical SMILES for 3-[[(2R,3R,4S,5R,6R)-2-(5-azidopentoxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxymethyl]pyridine is CO[C@@H]1O[C@H](COCCCCCN=[N+]=[N-])[C@@H](OCc2cccnc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of 3-[[(2R,3R,4S,5R,6R)-2-(5-azidopentoxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxymethyl]pyridine?
The InChIKey is FPLXWSYTDFMUNJ-HXBJCGEWSA-N. The full InChI is InChI=1S/C32H40N4O6/c1-37-32-31(41-22-26-14-7-3-8-15-26)30(40-21-25-12-5-2-6-13-25)29(39-23-27-16-11-17-34-20-27)28(42-32)24-38-19-10-4-9-18-35-36-33/h2-3,5-8,11-17,20,28-32H,4,9-10,18-19,21-24H2,1H3/t28-,29-,30+,31-,32-/m1/s1.
What are the key properties of 3-[[(2R,3R,4S,5R,6R)-2-(5-azidopentoxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxymethyl]pyridine?
3-[[(2R,3R,4S,5R,6R)-2-(5-azidopentoxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxymethyl]pyridine has a molecular weight of 576.69 g/mol, XLogP of 6.01, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R,4S,5R,6R)-2-(5-azidopentoxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxymethyl]pyridine is sourced from PubChem (CID 11082409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).