4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid

C15H19NO8 — CID 174012693

IUPAC4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
SMILESCC(=O)NC1[C@H](Oc2ccc(C(=O)O)cc2)OC(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H19NO8/c1-7(18)16-11-13(20)12(19)10(6-17)24-15(11)23-9-4-2-8(3-5-9)14(21)22/h2-5,10-13,15,17,19-20H,6H2,1H3,(H,16,18)(H,21,22)/t10?,11?,12-,13-,15-/m1/s1
InChIKeyZZGOODZEYMETHT-CXKFEDHGSA-N
MW341.32 g/mol
LogP-1.29
Rot. Bonds5

About 4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid

4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid (PubChem CID 174012693) has the molecular formula C15H19NO8 and a molecular weight of 341.32 g/mol. Its IUPAC name is 4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
PubChem CID174012693
Molecular FormulaC15H19NO8
Molecular Weight341.32 g/mol
Exact Mass341.11
IUPAC Name4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
SMILESCC(=O)NC1[C@H](Oc2ccc(C(=O)O)cc2)OC(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H19NO8/c1-7(18)16-11-13(20)12(19)10(6-17)24-15(11)23-9-4-2-8(3-5-9)14(21)22/h2-5,10-13,15,17,19-20H,6H2,1H3,(H,16,18)(H,21,22)/t10?,11?,12-,13-,15-/m1/s1
InChIKeyZZGOODZEYMETHT-CXKFEDHGSA-N
XLogP-1.29
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 5-1.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129408718
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
N-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenoxy)oxan-3-yl]acetamide
CID 124762777
N-[(3S)-2-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 153314272
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879
N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894255
N-[(2R,3R,4S,5S,6S)-2-(4-chlorophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11907266
N-[2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 3126957
N-[(2S,3S,4R,5R,6R)-2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124724080
N-[2-(4-formylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 5134324

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
The IUPAC name of 4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid (CID 174012693) is 4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid.
What is the SMILES notation for 4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
The canonical SMILES for 4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid is CC(=O)NC1[C@H](Oc2ccc(C(=O)O)cc2)OC(CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
The InChIKey is ZZGOODZEYMETHT-CXKFEDHGSA-N. The full InChI is InChI=1S/C15H19NO8/c1-7(18)16-11-13(20)12(19)10(6-17)24-15(11)23-9-4-2-8(3-5-9)14(21)22/h2-5,10-13,15,17,19-20H,6H2,1H3,(H,16,18)(H,21,22)/t10?,11?,12-,13-,15-/m1/s1.
What are the key properties of 4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid has a molecular weight of 341.32 g/mol, XLogP of -1.29, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 174012693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).