2-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]acetic acid

C14H19N3O9 — CID 86731914

IUPAC2-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]acetic acid
SMILESCC(=O)OC[C@@H]1O[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1CC(=O)O
InChIInChI=1S/C14H19N3O9/c1-6(18)23-5-10-9(4-11(21)22)12(24-7(2)19)13(25-8(3)20)14(26-10)16-17-15/h9-10,12-14H,4-5H2,1-3H3,(H,21,22)/t9-,10+,12+,13+,14+/m1/s1
InChIKeyYVEBTPYYVOWGEM-ZZEGJQGJSA-N
MW373.32 g/mol
LogP0.54
Rot. Bonds7

About 2-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]acetic acid

2-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]acetic acid (PubChem CID 86731914) has the molecular formula C14H19N3O9 and a molecular weight of 373.32 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]acetic acid
PubChem CID86731914
Molecular FormulaC14H19N3O9
Molecular Weight373.32 g/mol
Exact Mass373.11
IUPAC Name2-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]acetic acid
SMILESCC(=O)OC[C@@H]1O[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1CC(=O)O
InChIInChI=1S/C14H19N3O9/c1-6(18)23-5-10-9(4-11(21)22)12(24-7(2)19)13(25-8(3)20)14(26-10)16-17-15/h9-10,12-14H,4-5H2,1-3H3,(H,21,22)/t9-,10+,12+,13+,14+/m1/s1
InChIKeyYVEBTPYYVOWGEM-ZZEGJQGJSA-N
XLogP0.54
TPSA174.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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,5S)-3,4-diacetyloxy-5-azidooxolan-2-yl]methyl acetate
CID 121222491
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-azidooxan-2-yl]methyl acetate
CID 2725013
[(3S,6R)-3,4,5-triacetyloxy-6-azidooxan-2-yl]methyl acetate
CID 59475537
[(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-azido-5-hydroxyoxan-2-yl]methyl acetate
CID 44626127
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-azido-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 2725016
[(3R,4R,6R)-4,5-diacetyloxy-6-azido-3-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 71205205
[(3R,4R,6S)-4,5-diacetyloxy-6-azido-3-[(2R,4R,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 88979172
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-azido-5-bromooxan-2-yl]methyl acetate
CID 22212986
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-azidooxan-2-yl]methyl acetate
CID 10872393
[(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate
CID 133118759
2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-4-azido-2,5-bis(carboxymethyl)oxan-3-yl]acetic acid;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-bromooxan-2-yl]methyl acetate
CID 175748068
[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate
CID 118352385

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]acetic acid (CID 86731914) is 2-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]acetic acid is CC(=O)OC[C@@H]1O[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]acetic acid?
The InChIKey is YVEBTPYYVOWGEM-ZZEGJQGJSA-N. The full InChI is InChI=1S/C14H19N3O9/c1-6(18)23-5-10-9(4-11(21)22)12(24-7(2)19)13(25-8(3)20)14(26-10)16-17-15/h9-10,12-14H,4-5H2,1-3H3,(H,21,22)/t9-,10+,12+,13+,14+/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]acetic acid?
2-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]acetic acid has a molecular weight of 373.32 g/mol, XLogP of 0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]acetic acid is sourced from PubChem (CID 86731914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).