N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-nitrophenyl)phenoxy]oxan-3-yl]acetamide

C20H22N2O8 — CID 142590198

IUPACN-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-nitrophenyl)phenoxy]oxan-3-yl]acetamide
SMILESCC(=O)NC1C(Oc2ccccc2-c2cccc([N+](=O)[O-])c2)OC(CO)C(O)C1O
InChIInChI=1S/C20H22N2O8/c1-11(24)21-17-19(26)18(25)16(10-23)30-20(17)29-15-8-3-2-7-14(15)12-5-4-6-13(9-12)22(27)28/h2-9,16-20,23,25-26H,10H2,1H3,(H,21,24)
InChIKeyZEGUPMVODKEERK-UHFFFAOYSA-N
MW418.40 g/mol
LogP0.58
Rot. Bonds6

About N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-nitrophenyl)phenoxy]oxan-3-yl]acetamide

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-nitrophenyl)phenoxy]oxan-3-yl]acetamide (PubChem CID 142590198) has the molecular formula C20H22N2O8 and a molecular weight of 418.40 g/mol. Its IUPAC name is N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-nitrophenyl)phenoxy]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-nitrophenyl)phenoxy]oxan-3-yl]acetamide
PubChem CID142590198
Molecular FormulaC20H22N2O8
Molecular Weight418.40 g/mol
Exact Mass418.14
IUPAC NameN-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-nitrophenyl)phenoxy]oxan-3-yl]acetamide
SMILESCC(=O)NC1C(Oc2ccccc2-c2cccc([N+](=O)[O-])c2)OC(CO)C(O)C1O
InChIInChI=1S/C20H22N2O8/c1-11(24)21-17-19(26)18(25)16(10-23)30-20(17)29-15-8-3-2-7-14(15)12-5-4-6-13(9-12)22(27)28/h2-9,16-20,23,25-26H,10H2,1H3,(H,21,24)
InChIKeyZEGUPMVODKEERK-UHFFFAOYSA-N
XLogP0.58
TPSA151.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 50.58
H-Bond Donors ≤ 54
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'}

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Related Compounds

N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-nitrophenoxy)oxan-3-yl]acetamide
CID 7082524
N-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-nitrophenoxy)oxan-3-yl]acetamide
CID 26470550
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-methylsulfonylphenyl)phenoxy]oxan-3-yl]acetamide
CID 142590361
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(trifluoromethylsulfonylamino)phenyl]phenoxy]oxan-3-yl]acetamide
CID 155521686
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide;hydrate
CID 74319428
N-[(2S,3S,4S,5S,6R)-2-(2-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124771237
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylphenoxy)oxan-3-yl]acetamide
CID 3126954
methyl 2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 124746872
methyl 2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 11888746
N-[(2S,3R,4R,5S,6R)-2-(2-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 67908567
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[5-nitro-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]oxan-3-yl]acetamide
CID 11295551
sodium 2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 23675785

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-nitrophenyl)phenoxy]oxan-3-yl]acetamide?
The IUPAC name of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-nitrophenyl)phenoxy]oxan-3-yl]acetamide (CID 142590198) is N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-nitrophenyl)phenoxy]oxan-3-yl]acetamide.
What is the SMILES notation for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-nitrophenyl)phenoxy]oxan-3-yl]acetamide?
The canonical SMILES for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-nitrophenyl)phenoxy]oxan-3-yl]acetamide is CC(=O)NC1C(Oc2ccccc2-c2cccc([N+](=O)[O-])c2)OC(CO)C(O)C1O.
What is the InChIKey of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-nitrophenyl)phenoxy]oxan-3-yl]acetamide?
The InChIKey is ZEGUPMVODKEERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O8/c1-11(24)21-17-19(26)18(25)16(10-23)30-20(17)29-15-8-3-2-7-14(15)12-5-4-6-13(9-12)22(27)28/h2-9,16-20,23,25-26H,10H2,1H3,(H,21,24).
What are the key properties of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-nitrophenyl)phenoxy]oxan-3-yl]acetamide?
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-nitrophenyl)phenoxy]oxan-3-yl]acetamide has a molecular weight of 418.40 g/mol, XLogP of 0.58, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-nitrophenyl)phenoxy]oxan-3-yl]acetamide is sourced from PubChem (CID 142590198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).