[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate

C15H22N4O8 — CID 102152677

IUPAC[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])O[C@H](C(=O)NC(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C15H22N4O8/c1-6(2)17-14(23)12-10(24-7(3)20)11(25-8(4)21)13(26-9(5)22)15(27-12)18-19-16/h6,10-13,15H,1-5H3,(H,17,23)/t10-,11-,12-,13+,15+/m0/s1
InChIKeyXYZPOSXXPNVNCC-XOBFJNJYSA-N
MW386.36 g/mol
LogP0.34
Rot. Bonds6

About [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate

[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate (PubChem CID 102152677) has the molecular formula C15H22N4O8 and a molecular weight of 386.36 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate
PubChem CID102152677
Molecular FormulaC15H22N4O8
Molecular Weight386.36 g/mol
Exact Mass386.14
IUPAC Name[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])O[C@H](C(=O)NC(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C15H22N4O8/c1-6(2)17-14(23)12-10(24-7(3)20)11(25-8(4)21)13(26-9(5)22)15(27-12)18-19-16/h6,10-13,15H,1-5H3,(H,17,23)/t10-,11-,12-,13+,15+/m0/s1
InChIKeyXYZPOSXXPNVNCC-XOBFJNJYSA-N
XLogP0.34
TPSA165.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 50.34
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

[(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate
CID 133118759
[(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,3R,4S,5R,6R)-5-acetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxyoxane-2-carbonyl]amino]phenyl]carbamoyl]oxan-3-yl] acetate
CID 11445909
[(3R,4S,6R)-3,5-diacetyloxy-2-[[(6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl]-6-azidooxan-4-yl] acetate
CID 58654887
(2-azido-4,5,6-trimethyloxan-3-yl) acetate
CID 121403642
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-azidooxolan-2-yl]methyl acetate
CID 121222491
[(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-cyclohexyloxy-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate
CID 102152674
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-azidooxan-3-yl] acetate
CID 11702173
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate (CID 102152677) is [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])O[C@H](C(=O)NC(C)C)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate?
The InChIKey is XYZPOSXXPNVNCC-XOBFJNJYSA-N. The full InChI is InChI=1S/C15H22N4O8/c1-6(2)17-14(23)12-10(24-7(3)20)11(25-8(4)21)13(26-9(5)22)15(27-12)18-19-16/h6,10-13,15H,1-5H3,(H,17,23)/t10-,11-,12-,13+,15+/m0/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate?
[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate has a molecular weight of 386.36 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate is sourced from PubChem (CID 102152677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).