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

C21H25NO8S — CID 142590361

IUPACN-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-methylsulfonylphenyl)phenoxy]oxan-3-yl]acetamide
SMILESCC(=O)NC1C(Oc2ccccc2-c2cccc(S(C)(=O)=O)c2)OC(CO)C(O)C1O
InChIInChI=1S/C21H25NO8S/c1-12(24)22-18-20(26)19(25)17(11-23)30-21(18)29-16-9-4-3-8-15(16)13-6-5-7-14(10-13)31(2,27)28/h3-10,17-21,23,25-26H,11H2,1-2H3,(H,22,24)
InChIKeyKBZSSSRNDOXGIY-UHFFFAOYSA-N
MW451.50 g/mol
LogP0.08
Rot. Bonds6

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

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-methylsulfonylphenyl)phenoxy]oxan-3-yl]acetamide (PubChem CID 142590361) has the molecular formula C21H25NO8S and a molecular weight of 451.50 g/mol. Its IUPAC name is N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-methylsulfonylphenyl)phenoxy]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-methylsulfonylphenyl)phenoxy]oxan-3-yl]acetamide
PubChem CID142590361
Molecular FormulaC21H25NO8S
Molecular Weight451.50 g/mol
Exact Mass451.13
IUPAC NameN-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-methylsulfonylphenyl)phenoxy]oxan-3-yl]acetamide
SMILESCC(=O)NC1C(Oc2ccccc2-c2cccc(S(C)(=O)=O)c2)OC(CO)C(O)C1O
InChIInChI=1S/C21H25NO8S/c1-12(24)22-18-20(26)19(25)17(11-23)30-21(18)29-16-9-4-3-8-15(16)13-6-5-7-14(10-13)31(2,27)28/h3-10,17-21,23,25-26H,11H2,1-2H3,(H,22,24)
InChIKeyKBZSSSRNDOXGIY-UHFFFAOYSA-N
XLogP0.08
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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-[2-(3-nitrophenyl)phenoxy]oxan-3-yl]acetamide
CID 142590198
[3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxyphenyl] methanesulfonate
CID 142590122
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
2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129360153
2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129361554
N-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 71717834
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 6988277

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-methylsulfonylphenyl)phenoxy]oxan-3-yl]acetamide?
The IUPAC name of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-methylsulfonylphenyl)phenoxy]oxan-3-yl]acetamide (CID 142590361) is N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-methylsulfonylphenyl)phenoxy]oxan-3-yl]acetamide.
What is the SMILES notation for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-methylsulfonylphenyl)phenoxy]oxan-3-yl]acetamide?
The canonical SMILES for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-methylsulfonylphenyl)phenoxy]oxan-3-yl]acetamide is CC(=O)NC1C(Oc2ccccc2-c2cccc(S(C)(=O)=O)c2)OC(CO)C(O)C1O.
What is the InChIKey of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-methylsulfonylphenyl)phenoxy]oxan-3-yl]acetamide?
The InChIKey is KBZSSSRNDOXGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO8S/c1-12(24)22-18-20(26)19(25)17(11-23)30-21(18)29-16-9-4-3-8-15(16)13-6-5-7-14(10-13)31(2,27)28/h3-10,17-21,23,25-26H,11H2,1-2H3,(H,22,24).
What are the key properties of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-methylsulfonylphenyl)phenoxy]oxan-3-yl]acetamide?
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-methylsulfonylphenyl)phenoxy]oxan-3-yl]acetamide has a molecular weight of 451.50 g/mol, XLogP of 0.08, 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-methylsulfonylphenyl)phenoxy]oxan-3-yl]acetamide is sourced from PubChem (CID 142590361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).