3-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tris(3-hydroxypropoxy)oxan-2-yl]methoxy]propan-1-ol

C20H39N3O10 — CID 132555534

IUPAC3-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tris(3-hydroxypropoxy)oxan-2-yl]methoxy]propan-1-ol
SMILES[N-]=[N+]=NCCO[C@@H]1O[C@H](COCCCO)[C@@H](OCCCO)[C@H](OCCCO)[C@H]1OCCCO
InChIInChI=1S/C20H39N3O10/c21-23-22-5-14-32-20-19(31-13-4-9-27)18(30-12-3-8-26)17(29-11-2-7-25)16(33-20)15-28-10-1-6-24/h16-20,24-27H,1-15H2/t16-,17-,18+,19-,20-/m1/s1
InChIKeyYMTRILLPDGPSDN-OUUBHVDSSA-N
MW481.54 g/mol
LogP-0.26
Rot. Bonds21

About 3-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tris(3-hydroxypropoxy)oxan-2-yl]methoxy]propan-1-ol

3-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tris(3-hydroxypropoxy)oxan-2-yl]methoxy]propan-1-ol (PubChem CID 132555534) has the molecular formula C20H39N3O10 and a molecular weight of 481.54 g/mol. Its IUPAC name is 3-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tris(3-hydroxypropoxy)oxan-2-yl]methoxy]propan-1-ol.

Molecular Properties

Compound Name3-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tris(3-hydroxypropoxy)oxan-2-yl]methoxy]propan-1-ol
PubChem CID132555534
Molecular FormulaC20H39N3O10
Molecular Weight481.54 g/mol
Exact Mass481.26
IUPAC Name3-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tris(3-hydroxypropoxy)oxan-2-yl]methoxy]propan-1-ol
SMILES[N-]=[N+]=NCCO[C@@H]1O[C@H](COCCCO)[C@@H](OCCCO)[C@H](OCCCO)[C@H]1OCCCO
InChIInChI=1S/C20H39N3O10/c21-23-22-5-14-32-20-19(31-13-4-9-27)18(30-12-3-8-26)17(29-11-2-7-25)16(33-20)15-28-10-1-6-24/h16-20,24-27H,1-15H2/t16-,17-,18+,19-,20-/m1/s1
InChIKeyYMTRILLPDGPSDN-OUUBHVDSSA-N
XLogP-0.26
TPSA185.06 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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,3R,4S,5R,6R)-2-(2-azidoethoxy)-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxane
CID 132604145
2-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrakis(2-hydroxyethoxy)oxan-2-yl]methoxy]ethanol
CID 126968510
[6-(6-azidohexoxy)-3,4,5-tributoxyoxan-2-yl]methanol
CID 126541904
(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
2-[[3,4,5-tris(2-hydroxyethoxy)-6-methoxyoxan-2-yl]methoxy]ethanol
CID 19991269
2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid
CID 10748695
N-sulfanyl-4-[3,4,5-tris(4-methoxybutoxy)-6-(4-methoxybutoxymethyl)oxan-2-yl]oxybutanamide
CID 58658289
(2R,3S,5R)-2-(3-azidopropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71167926
3-[2-[(2R,3R,4S,5R,6R)-6-(4-azidobutoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyethyl]-1H-indole
CID 54059930
[(3R,5R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
CID 70912903
[(3R,6R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
CID 135021047

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tris(3-hydroxypropoxy)oxan-2-yl]methoxy]propan-1-ol?
The IUPAC name of 3-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tris(3-hydroxypropoxy)oxan-2-yl]methoxy]propan-1-ol (CID 132555534) is 3-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tris(3-hydroxypropoxy)oxan-2-yl]methoxy]propan-1-ol.
What is the SMILES notation for 3-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tris(3-hydroxypropoxy)oxan-2-yl]methoxy]propan-1-ol?
The canonical SMILES for 3-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tris(3-hydroxypropoxy)oxan-2-yl]methoxy]propan-1-ol is [N-]=[N+]=NCCO[C@@H]1O[C@H](COCCCO)[C@@H](OCCCO)[C@H](OCCCO)[C@H]1OCCCO.
What is the InChIKey of 3-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tris(3-hydroxypropoxy)oxan-2-yl]methoxy]propan-1-ol?
The InChIKey is YMTRILLPDGPSDN-OUUBHVDSSA-N. The full InChI is InChI=1S/C20H39N3O10/c21-23-22-5-14-32-20-19(31-13-4-9-27)18(30-12-3-8-26)17(29-11-2-7-25)16(33-20)15-28-10-1-6-24/h16-20,24-27H,1-15H2/t16-,17-,18+,19-,20-/m1/s1.
What are the key properties of 3-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tris(3-hydroxypropoxy)oxan-2-yl]methoxy]propan-1-ol?
3-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tris(3-hydroxypropoxy)oxan-2-yl]methoxy]propan-1-ol has a molecular weight of 481.54 g/mol, XLogP of -0.26, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tris(3-hydroxypropoxy)oxan-2-yl]methoxy]propan-1-ol is sourced from PubChem (CID 132555534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).