(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-ol

C14H27N3O3 — CID 163489480

IUPAC(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-ol
SMILESCCC1O[C@H](OCCCCCN=[N+]=[N-])C(O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C14H27N3O3/c1-4-12-10(2)11(3)13(18)14(20-12)19-9-7-5-6-8-16-17-15/h10-14,18H,4-9H2,1-3H3/t10-,11-,12?,13?,14-/m0/s1
InChIKeyCLJAYRUDMXFGPY-LFSIAQGGSA-N
MW285.39 g/mol
LogP3.25
Rot. Bonds8

About (2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-ol

(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-ol (PubChem CID 163489480) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is (2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-ol.

Molecular Properties

Compound Name(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-ol
PubChem CID163489480
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-ol
SMILESCCC1O[C@H](OCCCCCN=[N+]=[N-])C(O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C14H27N3O3/c1-4-12-10(2)11(3)13(18)14(20-12)19-9-7-5-6-8-16-17-15/h10-14,18H,4-9H2,1-3H3/t10-,11-,12?,13?,14-/m0/s1
InChIKeyCLJAYRUDMXFGPY-LFSIAQGGSA-N
XLogP3.25
TPSA87.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-6-ethyl-2-heptoxy-4,5-dimethyloxan-3-ol
CID 163584230
(2R,4S,5S)-2-(8-azidooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172509438
(2R,3S,5R)-2-(3-azidopropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71167926
[6-(6-azidohexoxy)-3,4,5-tributoxyoxan-2-yl]methanol
CID 126541904
(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
(3R,4S,5R,6R)-2-(2-azidoethoxy)-6-methyloxane-3,4,5-triol
CID 102073343
(3S,4R,6R)-5-amino-2-(azidomethyl)-6-(3-hexadecoxypropoxy)oxane-3,4-diol
CID 130187897
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
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(3S,4R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 24802436

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-ol?
The IUPAC name of (2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-ol (CID 163489480) is (2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-ol.
What is the SMILES notation for (2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-ol?
The canonical SMILES for (2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-ol is CCC1O[C@H](OCCCCCN=[N+]=[N-])C(O)[C@@H](C)[C@@H]1C.
What is the InChIKey of (2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-ol?
The InChIKey is CLJAYRUDMXFGPY-LFSIAQGGSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-4-12-10(2)11(3)13(18)14(20-12)19-9-7-5-6-8-16-17-15/h10-14,18H,4-9H2,1-3H3/t10-,11-,12?,13?,14-/m0/s1.
What are the key properties of (2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-ol?
(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-ol has a molecular weight of 285.39 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-ol is sourced from PubChem (CID 163489480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).