[(2S,3S,4R,5S,6R)-4-hydroxy-2-methyl-6-(4-nitrophenoxy)-5-phenylmethoxyoxan-3-yl] acetate

C21H23NO8 — CID 20676533

IUPAC[(2S,3S,4R,5S,6R)-4-hydroxy-2-methyl-6-(4-nitrophenoxy)-5-phenylmethoxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](O)[C@H](OCc2ccccc2)[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H]1C
InChIInChI=1S/C21H23NO8/c1-13-19(29-14(2)23)18(24)20(27-12-15-6-4-3-5-7-15)21(28-13)30-17-10-8-16(9-11-17)22(25)26/h3-11,13,18-21,24H,12H2,1-2H3/t13-,18+,19+,20-,21+/m0/s1
InChIKeyMLPQGVCQDLLVDY-LKDANELNSA-N
MW417.41 g/mol
LogP2.60
Rot. Bonds7

About [(2S,3S,4R,5S,6R)-4-hydroxy-2-methyl-6-(4-nitrophenoxy)-5-phenylmethoxyoxan-3-yl] acetate

[(2S,3S,4R,5S,6R)-4-hydroxy-2-methyl-6-(4-nitrophenoxy)-5-phenylmethoxyoxan-3-yl] acetate (PubChem CID 20676533) has the molecular formula C21H23NO8 and a molecular weight of 417.41 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-4-hydroxy-2-methyl-6-(4-nitrophenoxy)-5-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6R)-4-hydroxy-2-methyl-6-(4-nitrophenoxy)-5-phenylmethoxyoxan-3-yl] acetate
PubChem CID20676533
Molecular FormulaC21H23NO8
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Name[(2S,3S,4R,5S,6R)-4-hydroxy-2-methyl-6-(4-nitrophenoxy)-5-phenylmethoxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](O)[C@H](OCc2ccccc2)[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H]1C
InChIInChI=1S/C21H23NO8/c1-13-19(29-14(2)23)18(24)20(27-12-15-6-4-3-5-7-15)21(28-13)30-17-10-8-16(9-11-17)22(25)26/h3-11,13,18-21,24H,12H2,1-2H3/t13-,18+,19+,20-,21+/m0/s1
InChIKeyMLPQGVCQDLLVDY-LKDANELNSA-N
XLogP2.60
TPSA117.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5S,6R)-4-hydroxy-2-methyl-6-(4-nitrophenoxy)-5-phenylmethoxyoxan-3-yl] acetate with MolForge

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Related Compounds

(3R,6S)-6-(4-nitrophenoxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 134865054
(2S,3R,4R,5R,6S)-2-(4-methoxyphenoxy)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-ol
CID 25178075
[(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,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
[5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 135024884
[(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 91335694
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
(2R,3S,4S,5R,6S)-6-(4-nitrophenoxy)-4,5-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-ol
CID 20676521
methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 154661182
[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] acetate
CID 15409218

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6R)-4-hydroxy-2-methyl-6-(4-nitrophenoxy)-5-phenylmethoxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5S,6R)-4-hydroxy-2-methyl-6-(4-nitrophenoxy)-5-phenylmethoxyoxan-3-yl] acetate (CID 20676533) is [(2S,3S,4R,5S,6R)-4-hydroxy-2-methyl-6-(4-nitrophenoxy)-5-phenylmethoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5S,6R)-4-hydroxy-2-methyl-6-(4-nitrophenoxy)-5-phenylmethoxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5S,6R)-4-hydroxy-2-methyl-6-(4-nitrophenoxy)-5-phenylmethoxyoxan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](O)[C@H](OCc2ccccc2)[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H]1C.
What is the InChIKey of [(2S,3S,4R,5S,6R)-4-hydroxy-2-methyl-6-(4-nitrophenoxy)-5-phenylmethoxyoxan-3-yl] acetate?
The InChIKey is MLPQGVCQDLLVDY-LKDANELNSA-N. The full InChI is InChI=1S/C21H23NO8/c1-13-19(29-14(2)23)18(24)20(27-12-15-6-4-3-5-7-15)21(28-13)30-17-10-8-16(9-11-17)22(25)26/h3-11,13,18-21,24H,12H2,1-2H3/t13-,18+,19+,20-,21+/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6R)-4-hydroxy-2-methyl-6-(4-nitrophenoxy)-5-phenylmethoxyoxan-3-yl] acetate?
[(2S,3S,4R,5S,6R)-4-hydroxy-2-methyl-6-(4-nitrophenoxy)-5-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 417.41 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6R)-4-hydroxy-2-methyl-6-(4-nitrophenoxy)-5-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 20676533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).