[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-2-[2-(2-azidoethoxy)ethyl]-6-hydroxyoxan-2-yl]methyl acetate

C18H27N3O11 — CID 91505103

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-2-[2-(2-azidoethoxy)ethyl]-6-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(CCOCCN=[N+]=[N-])O[C@@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H27N3O11/c1-10(22)28-9-18(5-7-27-8-6-20-21-19)16(31-13(4)25)14(29-11(2)23)15(17(26)32-18)30-12(3)24/h14-17,26H,5-9H2,1-4H3/t14-,15-,16-,17-,18-/m1/s1
InChIKeyANNAZMCTDKSEOD-DUQPFJRNSA-N
MW461.42 g/mol
LogP0.15
Rot. Bonds11

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-2-[2-(2-azidoethoxy)ethyl]-6-hydroxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-2-[2-(2-azidoethoxy)ethyl]-6-hydroxyoxan-2-yl]methyl acetate (PubChem CID 91505103) has the molecular formula C18H27N3O11 and a molecular weight of 461.42 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-2-[2-(2-azidoethoxy)ethyl]-6-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-2-[2-(2-azidoethoxy)ethyl]-6-hydroxyoxan-2-yl]methyl acetate
PubChem CID91505103
Molecular FormulaC18H27N3O11
Molecular Weight461.42 g/mol
Exact Mass461.16
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-2-[2-(2-azidoethoxy)ethyl]-6-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(CCOCCN=[N+]=[N-])O[C@@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H27N3O11/c1-10(22)28-9-18(5-7-27-8-6-20-21-19)16(31-13(4)25)14(29-11(2)23)15(17(26)32-18)30-12(3)24/h14-17,26H,5-9H2,1-4H3/t14-,15-,16-,17-,18-/m1/s1
InChIKeyANNAZMCTDKSEOD-DUQPFJRNSA-N
XLogP0.15
TPSA192.65 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.42
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

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Related Compounds

[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)-2-methoxyoxolan-2-yl]methyl acetate
CID 131874094
2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl acetate
CID 163629777
[5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 129122125
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 177341824
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(2-azidoethoxy)ethoxy]oxan-2-yl]methyl acetate
CID 51355476
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-bromo-6-hydroxyoxan-3-yl] acetate
CID 71150166
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(azidomethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 72702685
[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate
CID 90402087
[(2R,3S,4R)-3,4,5-triacetyloxy-2-[2-[2-[2-tri(propan-2-yl)silyloxyethoxy]ethoxy]ethoxymethyl]oxolan-2-yl]methyl acetate
CID 163263260
[(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
[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(2-azidoethoxy)ethoxy]oxan-4-yl]oxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 16719878

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-2-[2-(2-azidoethoxy)ethyl]-6-hydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-2-[2-(2-azidoethoxy)ethyl]-6-hydroxyoxan-2-yl]methyl acetate (CID 91505103) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-2-[2-(2-azidoethoxy)ethyl]-6-hydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-2-[2-(2-azidoethoxy)ethyl]-6-hydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-2-[2-(2-azidoethoxy)ethyl]-6-hydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@@]1(CCOCCN=[N+]=[N-])O[C@@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-2-[2-(2-azidoethoxy)ethyl]-6-hydroxyoxan-2-yl]methyl acetate?
The InChIKey is ANNAZMCTDKSEOD-DUQPFJRNSA-N. The full InChI is InChI=1S/C18H27N3O11/c1-10(22)28-9-18(5-7-27-8-6-20-21-19)16(31-13(4)25)14(29-11(2)23)15(17(26)32-18)30-12(3)24/h14-17,26H,5-9H2,1-4H3/t14-,15-,16-,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-2-[2-(2-azidoethoxy)ethyl]-6-hydroxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-2-[2-(2-azidoethoxy)ethyl]-6-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 461.42 g/mol, XLogP of 0.15, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-2-[2-(2-azidoethoxy)ethyl]-6-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 91505103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).