[6-(6-azidohexoxy)-3,4,5-tributoxyoxan-2-yl]methanol

C24H47N3O6 — CID 126541904

IUPAC[6-(6-azidohexoxy)-3,4,5-tributoxyoxan-2-yl]methanol
SMILESCCCCOC1C(CO)OC(OCCCCCCN=[N+]=[N-])C(OCCCC)C1OCCCC
InChIInChI=1S/C24H47N3O6/c1-4-7-15-29-21-20(19-28)33-24(32-18-13-11-10-12-14-26-27-25)23(31-17-9-6-3)22(21)30-16-8-5-2/h20-24,28H,4-19H2,1-3H3
InChIKeyQIQGCOCLNJWIIS-UHFFFAOYSA-N
MW473.66 g/mol
LogP5.15
Rot. Bonds21

About [6-(6-azidohexoxy)-3,4,5-tributoxyoxan-2-yl]methanol

[6-(6-azidohexoxy)-3,4,5-tributoxyoxan-2-yl]methanol (PubChem CID 126541904) has the molecular formula C24H47N3O6 and a molecular weight of 473.66 g/mol. Its IUPAC name is [6-(6-azidohexoxy)-3,4,5-tributoxyoxan-2-yl]methanol.

Molecular Properties

Compound Name[6-(6-azidohexoxy)-3,4,5-tributoxyoxan-2-yl]methanol
PubChem CID126541904
Molecular FormulaC24H47N3O6
Molecular Weight473.66 g/mol
Exact Mass473.35
IUPAC Name[6-(6-azidohexoxy)-3,4,5-tributoxyoxan-2-yl]methanol
SMILESCCCCOC1C(CO)OC(OCCCCCCN=[N+]=[N-])C(OCCCC)C1OCCCC
InChIInChI=1S/C24H47N3O6/c1-4-7-15-29-21-20(19-28)33-24(32-18-13-11-10-12-14-26-27-25)23(31-17-9-6-3)22(21)30-16-8-5-2/h20-24,28H,4-19H2,1-3H3
InChIKeyQIQGCOCLNJWIIS-UHFFFAOYSA-N
XLogP5.15
TPSA115.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2R,4S,5S)-2-(8-azidooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172509438
(2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol
CID 101366680
3-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tris(3-hydroxypropoxy)oxan-2-yl]methoxy]propan-1-ol
CID 132555534
(2R,3R,4S,5S)-4,5-dibutoxy-2-(hydroxymethyl)oxolan-3-ol
CID 71286385
[(2R,3S,4R)-3,5-dimethoxy-4-octadecoxyoxolan-2-yl]methanol
CID 22828524
(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-ol
CID 163489480
(2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol
CID 70806740
[(3S,4R,6S)-5-azido-3,4-dibutoxy-6-methyloxan-2-yl]methanol
CID 167593048
(2R,3S,5R)-2-(3-azidopropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71167926
(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol
CID 173460105
(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-(5-azidopentoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102073351
N-[(2R,4R,5S)-2-(8-azidooctoxy)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 172509434

Frequently Asked Questions

What is the IUPAC name of [6-(6-azidohexoxy)-3,4,5-tributoxyoxan-2-yl]methanol?
The IUPAC name of [6-(6-azidohexoxy)-3,4,5-tributoxyoxan-2-yl]methanol (CID 126541904) is [6-(6-azidohexoxy)-3,4,5-tributoxyoxan-2-yl]methanol.
What is the SMILES notation for [6-(6-azidohexoxy)-3,4,5-tributoxyoxan-2-yl]methanol?
The canonical SMILES for [6-(6-azidohexoxy)-3,4,5-tributoxyoxan-2-yl]methanol is CCCCOC1C(CO)OC(OCCCCCCN=[N+]=[N-])C(OCCCC)C1OCCCC.
What is the InChIKey of [6-(6-azidohexoxy)-3,4,5-tributoxyoxan-2-yl]methanol?
The InChIKey is QIQGCOCLNJWIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47N3O6/c1-4-7-15-29-21-20(19-28)33-24(32-18-13-11-10-12-14-26-27-25)23(31-17-9-6-3)22(21)30-16-8-5-2/h20-24,28H,4-19H2,1-3H3.
What are the key properties of [6-(6-azidohexoxy)-3,4,5-tributoxyoxan-2-yl]methanol?
[6-(6-azidohexoxy)-3,4,5-tributoxyoxan-2-yl]methanol has a molecular weight of 473.66 g/mol, XLogP of 5.15, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(6-azidohexoxy)-3,4,5-tributoxyoxan-2-yl]methanol is sourced from PubChem (CID 126541904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).