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

C16H23N3O10 — CID 70912903

IUPAC[(3R,5R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OCCN=[N+]=[N-])[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H23N3O10/c1-8(20)25-7-12-13(26-9(2)21)14(27-10(3)22)15(28-11(4)23)16(29-12)24-6-5-18-19-17/h12-16H,5-7H2,1-4H3/t12?,13-,14?,15-,16?/m1/s1
InChIKeyDPAXDKFCBLGMIZ-YHCWKXMVSA-N
MW417.37 g/mol
LogP0.40
Rot. Bonds9

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

[(3R,5R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate (PubChem CID 70912903) has the molecular formula C16H23N3O10 and a molecular weight of 417.37 g/mol. Its IUPAC name is [(3R,5R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,5R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
PubChem CID70912903
Molecular FormulaC16H23N3O10
Molecular Weight417.37 g/mol
Exact Mass417.14
IUPAC Name[(3R,5R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OCCN=[N+]=[N-])[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H23N3O10/c1-8(20)25-7-12-13(26-9(2)21)14(27-10(3)22)15(28-11(4)23)16(29-12)24-6-5-18-19-17/h12-16H,5-7H2,1-4H3/t12?,13-,14?,15-,16?/m1/s1
InChIKeyDPAXDKFCBLGMIZ-YHCWKXMVSA-N
XLogP0.40
TPSA172.42 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.37
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

[(3R,6R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
CID 135021047
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(3-azidopropoxy)oxan-2-yl]methyl acetate
CID 100911320
[(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
[5-acetamido-3,4-diacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
CID 85301635
[(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
[5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 129122125
[(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,6S)-3,4,5-triacetyloxy-6-(2-bromoethoxy)oxan-2-yl]methyl acetate
CID 10718565
[3,4,5-triacetyloxy-6-(2-bromoethoxy)oxan-2-yl]methyl acetate
CID 15298074
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(2-azidoethoxy)-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 118692377
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-(2-azidoethoxy)-2-(trityloxymethyl)oxan-3-yl] acetate
CID 90023115
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 54493907

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,5R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate (CID 70912903) is [(3R,5R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,5R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,5R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OCCN=[N+]=[N-])[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,5R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate?
The InChIKey is DPAXDKFCBLGMIZ-YHCWKXMVSA-N. The full InChI is InChI=1S/C16H23N3O10/c1-8(20)25-7-12-13(26-9(2)21)14(27-10(3)22)15(28-11(4)23)16(29-12)24-6-5-18-19-17/h12-16H,5-7H2,1-4H3/t12?,13-,14?,15-,16?/m1/s1.
What are the key properties of [(3R,5R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate?
[(3R,5R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate has a molecular weight of 417.37 g/mol, XLogP of 0.40, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 70912903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).