N-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzeneamine oxide

C20H25NO12 — CID 163120016

IUPACN-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzeneamine oxide
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc([NH+]([O-])O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H25NO12/c1-10(22)28-9-16-17(29-11(2)23)18(30-12(3)24)19(31-13(4)25)20(33-16)32-15-7-5-14(6-8-15)21(26)27/h5-8,16-21,26H,9H2,1-4H3/t16-,17-,18+,19-,20-/m1/s1
InChIKeyBEPUNLXLWFYBKS-OUUBHVDSSA-N
MW471.42 g/mol
LogP-0.45
Rot. Bonds8

About N-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzeneamine oxide

N-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzeneamine oxide (PubChem CID 163120016) has the molecular formula C20H25NO12 and a molecular weight of 471.42 g/mol. Its IUPAC name is N-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzeneamine oxide
PubChem CID163120016
Molecular FormulaC20H25NO12
Molecular Weight471.42 g/mol
Exact Mass471.14
IUPAC NameN-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzeneamine oxide
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc([NH+]([O-])O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H25NO12/c1-10(22)28-9-16-17(29-11(2)23)18(30-12(3)24)19(31-13(4)25)20(33-16)32-15-7-5-14(6-8-15)21(26)27/h5-8,16-21,26H,9H2,1-4H3/t16-,17-,18+,19-,20-/m1/s1
InChIKeyBEPUNLXLWFYBKS-OUUBHVDSSA-N
XLogP-0.45
TPSA171.39 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.42
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(3S,6R)-3,4,5-triacetyloxy-6-(4-iodophenoxy)oxan-2-yl]methyl acetate
CID 118601731
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate
CID 41154427
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate
CID 10389878
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 67494806
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate
CID 163120021
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 13298512
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 46848833
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formylphenoxy)oxan-2-yl]methyl acetate
CID 10366586
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]phenoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 57343668

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzeneamine oxide?
The IUPAC name of N-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzeneamine oxide (CID 163120016) is N-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzeneamine oxide.
What is the SMILES notation for N-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzeneamine oxide?
The canonical SMILES for N-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzeneamine oxide is CC(=O)OC[C@H]1O[C@@H](Oc2ccc([NH+]([O-])O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of N-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzeneamine oxide?
The InChIKey is BEPUNLXLWFYBKS-OUUBHVDSSA-N. The full InChI is InChI=1S/C20H25NO12/c1-10(22)28-9-16-17(29-11(2)23)18(30-12(3)24)19(31-13(4)25)20(33-16)32-15-7-5-14(6-8-15)21(26)27/h5-8,16-21,26H,9H2,1-4H3/t16-,17-,18+,19-,20-/m1/s1.
What are the key properties of N-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzeneamine oxide?
N-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzeneamine oxide has a molecular weight of 471.42 g/mol, XLogP of -0.45, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzeneamine oxide is sourced from PubChem (CID 163120016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).