[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-(hydroxymethyl)-3-nitrophenoxy]-2-methyloxan-3-yl] acetate

C19H23NO11 — CID 176621821

IUPAC[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-(hydroxymethyl)-3-nitrophenoxy]-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Oc2ccc(CO)c([N+](=O)[O-])c2)O[C@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C19H23NO11/c1-9-16(28-10(2)22)17(29-11(3)23)18(30-12(4)24)19(27-9)31-14-6-5-13(8-21)15(7-14)20(25)26/h5-7,9,16-19,21H,8H2,1-4H3/t9-,16-,17+,18-,19+/m1/s1
InChIKeyCOJDXEBQAUOLBH-UVICMKTJSA-N
MW441.39 g/mol
LogP1.01
Rot. Bonds7

About [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-(hydroxymethyl)-3-nitrophenoxy]-2-methyloxan-3-yl] acetate

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-(hydroxymethyl)-3-nitrophenoxy]-2-methyloxan-3-yl] acetate (PubChem CID 176621821) has the molecular formula C19H23NO11 and a molecular weight of 441.39 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-(hydroxymethyl)-3-nitrophenoxy]-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-(hydroxymethyl)-3-nitrophenoxy]-2-methyloxan-3-yl] acetate
PubChem CID176621821
Molecular FormulaC19H23NO11
Molecular Weight441.39 g/mol
Exact Mass441.13
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-(hydroxymethyl)-3-nitrophenoxy]-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Oc2ccc(CO)c([N+](=O)[O-])c2)O[C@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C19H23NO11/c1-9-16(28-10(2)22)17(29-11(3)23)18(30-12(4)24)19(27-9)31-14-6-5-13(8-21)15(7-14)20(25)26/h5-7,9,16-19,21H,8H2,1-4H3/t9-,16-,17+,18-,19+/m1/s1
InChIKeyCOJDXEBQAUOLBH-UVICMKTJSA-N
XLogP1.01
TPSA160.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.39
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxane-2-carboxylic acid
CID 90763826
methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]-3-methyloxane-2-carboxylate
CID 121386857
methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 164815570
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 91007811
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxan-3-yl] acetate
CID 101026214
[(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-(2,4-dinitrophenoxy)oxan-2-yl]methyl acetate
CID 100923945
[(2S,3S,4R,5S,6R)-4-hydroxy-2-methyl-6-(4-nitrophenoxy)-5-phenylmethoxyoxan-3-yl] acetate
CID 20676533
[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(4-nitrophenoxy)-5-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 71307217
[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(4-nitrophenoxy)-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 71751089
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70005151
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-(hydroxymethyl)-3-nitrophenoxy]-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-(hydroxymethyl)-3-nitrophenoxy]-2-methyloxan-3-yl] acetate (CID 176621821) is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-(hydroxymethyl)-3-nitrophenoxy]-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-(hydroxymethyl)-3-nitrophenoxy]-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-(hydroxymethyl)-3-nitrophenoxy]-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Oc2ccc(CO)c([N+](=O)[O-])c2)O[C@H](C)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-(hydroxymethyl)-3-nitrophenoxy]-2-methyloxan-3-yl] acetate?
The InChIKey is COJDXEBQAUOLBH-UVICMKTJSA-N. The full InChI is InChI=1S/C19H23NO11/c1-9-16(28-10(2)22)17(29-11(3)23)18(30-12(4)24)19(27-9)31-14-6-5-13(8-21)15(7-14)20(25)26/h5-7,9,16-19,21H,8H2,1-4H3/t9-,16-,17+,18-,19+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-(hydroxymethyl)-3-nitrophenoxy]-2-methyloxan-3-yl] acetate?
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-(hydroxymethyl)-3-nitrophenoxy]-2-methyloxan-3-yl] acetate has a molecular weight of 441.39 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-(hydroxymethyl)-3-nitrophenoxy]-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 176621821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).