[3-acetyloxy-5-hydroxy-2-(2-nitrophenoxy)oxan-4-yl] acetate

C15H17NO9 — CID 45040066

IUPAC[3-acetyloxy-5-hydroxy-2-(2-nitrophenoxy)oxan-4-yl] acetate
SMILESCC(=O)OC1C(O)COC(Oc2ccccc2[N+](=O)[O-])C1OC(C)=O
InChIInChI=1S/C15H17NO9/c1-8(17)23-13-11(19)7-22-15(14(13)24-9(2)18)25-12-6-4-3-5-10(12)16(20)21/h3-6,11,13-15,19H,7H2,1-2H3
InChIKeyOPXWOTRGXPBRCG-UHFFFAOYSA-N
MW355.30 g/mol
LogP0.55
Rot. Bonds5

About [3-acetyloxy-5-hydroxy-2-(2-nitrophenoxy)oxan-4-yl] acetate

[3-acetyloxy-5-hydroxy-2-(2-nitrophenoxy)oxan-4-yl] acetate (PubChem CID 45040066) has the molecular formula C15H17NO9 and a molecular weight of 355.30 g/mol. Its IUPAC name is [3-acetyloxy-5-hydroxy-2-(2-nitrophenoxy)oxan-4-yl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-5-hydroxy-2-(2-nitrophenoxy)oxan-4-yl] acetate
PubChem CID45040066
Molecular FormulaC15H17NO9
Molecular Weight355.30 g/mol
Exact Mass355.09
IUPAC Name[3-acetyloxy-5-hydroxy-2-(2-nitrophenoxy)oxan-4-yl] acetate
SMILESCC(=O)OC1C(O)COC(Oc2ccccc2[N+](=O)[O-])C1OC(C)=O
InChIInChI=1S/C15H17NO9/c1-8(17)23-13-11(19)7-22-15(14(13)24-9(2)18)25-12-6-4-3-5-10(12)16(20)21/h3-6,11,13-15,19H,7H2,1-2H3
InChIKeyOPXWOTRGXPBRCG-UHFFFAOYSA-N
XLogP0.55
TPSA134.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate
CID 71307117
[4,5-diacetyloxy-6-[4,5-diacetyloxy-6-(2-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate
CID 45040088
[(2R,3R,4R,5R)-3-acetyloxy-2-(2-nitrophenoxy)-5-triethylsilyloxyoxan-4-yl] acetate
CID 124895139
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate
CID 101384613
[(3R,4S,5S,6R)-4-acetyloxy-6-(2,4-dinitrophenoxy)-5-fluorooxan-3-yl] acetate
CID 172882906
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5R)-3,5-diacetyloxy-2-(4-nitrophenoxy)oxan-4-yl]oxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 101384612
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-nitrophenoxy)oxane-2-carboxylic acid
CID 22817847
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(2-nitrophenoxy)oxane-2-carboxylic acid
CID 124916397
N-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-nitrophenoxy)oxan-3-yl]acetamide
CID 26470550
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol
CID 54014803
[(2S,3S,4S,5R)-3,5-dihydroxy-2-methoxyoxan-4-yl] acetate
CID 102251070
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(2,4-dinitrophenoxy)oxan-2-yl]methyl acetate
CID 100923945

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-hydroxy-2-(2-nitrophenoxy)oxan-4-yl] acetate?
The IUPAC name of [3-acetyloxy-5-hydroxy-2-(2-nitrophenoxy)oxan-4-yl] acetate (CID 45040066) is [3-acetyloxy-5-hydroxy-2-(2-nitrophenoxy)oxan-4-yl] acetate.
What is the SMILES notation for [3-acetyloxy-5-hydroxy-2-(2-nitrophenoxy)oxan-4-yl] acetate?
The canonical SMILES for [3-acetyloxy-5-hydroxy-2-(2-nitrophenoxy)oxan-4-yl] acetate is CC(=O)OC1C(O)COC(Oc2ccccc2[N+](=O)[O-])C1OC(C)=O.
What is the InChIKey of [3-acetyloxy-5-hydroxy-2-(2-nitrophenoxy)oxan-4-yl] acetate?
The InChIKey is OPXWOTRGXPBRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO9/c1-8(17)23-13-11(19)7-22-15(14(13)24-9(2)18)25-12-6-4-3-5-10(12)16(20)21/h3-6,11,13-15,19H,7H2,1-2H3.
What are the key properties of [3-acetyloxy-5-hydroxy-2-(2-nitrophenoxy)oxan-4-yl] acetate?
[3-acetyloxy-5-hydroxy-2-(2-nitrophenoxy)oxan-4-yl] acetate has a molecular weight of 355.30 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-5-hydroxy-2-(2-nitrophenoxy)oxan-4-yl] acetate is sourced from PubChem (CID 45040066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).