(2R,4S,5S)-2-(8-azidooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

C14H27N3O6 — CID 172509438

IUPAC(2R,4S,5S)-2-(8-azidooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[N-]=[N+]=NCCCCCCCCO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C14H27N3O6/c15-17-16-7-5-3-1-2-4-6-8-22-14-13(21)12(20)11(19)10(9-18)23-14/h10-14,18-21H,1-9H2/t10?,11-,12+,13?,14-/m1/s1
InChIKeyWESISPXOCVYJAQ-OONHEIRLSA-N
MW333.39 g/mol
LogP0.45
Rot. Bonds11

About (2R,4S,5S)-2-(8-azidooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,4S,5S)-2-(8-azidooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 172509438) has the molecular formula C14H27N3O6 and a molecular weight of 333.39 g/mol. Its IUPAC name is (2R,4S,5S)-2-(8-azidooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,4S,5S)-2-(8-azidooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID172509438
Molecular FormulaC14H27N3O6
Molecular Weight333.39 g/mol
Exact Mass333.19
IUPAC Name(2R,4S,5S)-2-(8-azidooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[N-]=[N+]=NCCCCCCCCO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C14H27N3O6/c15-17-16-7-5-3-1-2-4-6-8-22-14-13(21)12(20)11(19)10(9-18)23-14/h10-14,18-21H,1-9H2/t10?,11-,12+,13?,14-/m1/s1
InChIKeyWESISPXOCVYJAQ-OONHEIRLSA-N
XLogP0.45
TPSA148.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.45
H-Bond Donors ≤ 54
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,3S,5R)-2-(3-azidopropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71167926
(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
(2R,3S,4R,5S,6S)-2-(2-azidoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 94855039
(2R,3S,5S)-2-(2-azidoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90070178
(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-ol
CID 163489480
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
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-(2-azidoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10201667
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-(5-aminopentoxy)-2-(azidomethyl)-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 145022009
2-decoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 77183328
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-(8-azidooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,4S,5S)-2-(8-azidooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 172509438) is (2R,4S,5S)-2-(8-azidooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,4S,5S)-2-(8-azidooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,4S,5S)-2-(8-azidooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is [N-]=[N+]=NCCCCCCCCO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of (2R,4S,5S)-2-(8-azidooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WESISPXOCVYJAQ-OONHEIRLSA-N. The full InChI is InChI=1S/C14H27N3O6/c15-17-16-7-5-3-1-2-4-6-8-22-14-13(21)12(20)11(19)10(9-18)23-14/h10-14,18-21H,1-9H2/t10?,11-,12+,13?,14-/m1/s1.
What are the key properties of (2R,4S,5S)-2-(8-azidooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,4S,5S)-2-(8-azidooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 333.39 g/mol, XLogP of 0.45, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-2-(8-azidooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 172509438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).