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

C15H19NO7 — CID 54266580

IUPAC2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
SMILESCC(=O)N[C@H]1C(c2ccccc2C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H19NO7/c1-7(18)16-11-13(20)12(19)10(6-17)23-14(11)8-4-2-3-5-9(8)15(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,16,18)(H,21,22)/t10-,11-,12-,13-,14?/m1/s1
InChIKeyRHEAIKMZNIRKGS-GNMOMJPPSA-N
MW325.32 g/mol
LogP-0.96
Rot. Bonds4

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

2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid (PubChem CID 54266580) has the molecular formula C15H19NO7 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
PubChem CID54266580
Molecular FormulaC15H19NO7
Molecular Weight325.32 g/mol
Exact Mass325.12
IUPAC Name2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
SMILESCC(=O)N[C@H]1C(c2ccccc2C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H19NO7/c1-7(18)16-11-13(20)12(19)10(6-17)23-14(11)8-4-2-3-5-9(8)15(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,16,18)(H,21,22)/t10-,11-,12-,13-,14?/m1/s1
InChIKeyRHEAIKMZNIRKGS-GNMOMJPPSA-N
XLogP-0.96
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 5-0.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid with MolForge

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Related Compounds

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
4-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
CID 57228116
3-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
CID 56973897
N-[(2S,3S,4S,5S,6R)-2-(2-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124771237
N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11888392
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868
N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11870400
N-[(4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 172641817
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-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid?
The IUPAC name of 2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid (CID 54266580) is 2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid.
What is the SMILES notation for 2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid?
The canonical SMILES for 2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid is CC(=O)N[C@H]1C(c2ccccc2C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid?
The InChIKey is RHEAIKMZNIRKGS-GNMOMJPPSA-N. The full InChI is InChI=1S/C15H19NO7/c1-7(18)16-11-13(20)12(19)10(6-17)23-14(11)8-4-2-3-5-9(8)15(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,16,18)(H,21,22)/t10-,11-,12-,13-,14?/m1/s1.
What are the key properties of 2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid?
2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid has a molecular weight of 325.32 g/mol, XLogP of -0.96, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid is sourced from PubChem (CID 54266580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).