(3S,4R,5S,6S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-methyloxane-3,4,5-triol

C12H23N3O7 — CID 166045599

IUPAC(3S,4R,5S,6S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1OC(OCCOCCOCCN=[N+]=[N-])[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H23N3O7/c1-8-9(16)10(17)11(18)12(22-8)21-7-6-20-5-4-19-3-2-14-15-13/h8-12,16-18H,2-7H2,1H3/t8-,9+,10+,11-,12?/m0/s1
InChIKeyFDIUKWPBFOVGRO-LJBAMUFTSA-N
MW321.33 g/mol
LogP-0.83
Rot. Bonds10

About (3S,4R,5S,6S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-methyloxane-3,4,5-triol

(3S,4R,5S,6S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-methyloxane-3,4,5-triol (PubChem CID 166045599) has the molecular formula C12H23N3O7 and a molecular weight of 321.33 g/mol. Its IUPAC name is (3S,4R,5S,6S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4R,5S,6S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-methyloxane-3,4,5-triol
PubChem CID166045599
Molecular FormulaC12H23N3O7
Molecular Weight321.33 g/mol
Exact Mass321.15
IUPAC Name(3S,4R,5S,6S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1OC(OCCOCCOCCN=[N+]=[N-])[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H23N3O7/c1-8-9(16)10(17)11(18)12(22-8)21-7-6-20-5-4-19-3-2-14-15-13/h8-12,16-18H,2-7H2,1H3/t8-,9+,10+,11-,12?/m0/s1
InChIKeyFDIUKWPBFOVGRO-LJBAMUFTSA-N
XLogP-0.83
TPSA146.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
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

(3R,4S,5R,6R)-2-(2-azidoethoxy)-6-methyloxane-3,4,5-triol
CID 102073343
6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163289943
methyl (2S,3S,4S,5R)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 177044424
(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
N-[2-[2-(2-azidoethoxy)ethoxy]-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]acetamide
CID 118505551
actinium;(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-3,4-dimethyloxan-2-yl]oxy-3,4,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxane-2,4-diol
CID 59073367
9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxynonanoyl azide
CID 100916232
(2R,3S,4R,5S,6S)-2-(2-bromoethoxy)-6-methyloxane-3,4,5-triol
CID 129411527
(2R,3S,4R,5S,6S)-2-(2-chloroethoxy)-6-methyloxane-3,4,5-triol
CID 102133392
(2S,3S,4S,5S,6S)-2-[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[2-(2-azidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(fluoromethyl)oxane-3,4,5-triol
CID 16719678
2-methyl-6-(2-sulfanylethoxy)oxane-3,4,5-triol
CID 122463656

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-methyloxane-3,4,5-triol?
The IUPAC name of (3S,4R,5S,6S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-methyloxane-3,4,5-triol (CID 166045599) is (3S,4R,5S,6S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (3S,4R,5S,6S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (3S,4R,5S,6S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-methyloxane-3,4,5-triol is C[C@@H]1OC(OCCOCCOCCN=[N+]=[N-])[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5S,6S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-methyloxane-3,4,5-triol?
The InChIKey is FDIUKWPBFOVGRO-LJBAMUFTSA-N. The full InChI is InChI=1S/C12H23N3O7/c1-8-9(16)10(17)11(18)12(22-8)21-7-6-20-5-4-19-3-2-14-15-13/h8-12,16-18H,2-7H2,1H3/t8-,9+,10+,11-,12?/m0/s1.
What are the key properties of (3S,4R,5S,6S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-methyloxane-3,4,5-triol?
(3S,4R,5S,6S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-methyloxane-3,4,5-triol has a molecular weight of 321.33 g/mol, XLogP of -0.83, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 166045599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).