N-[(2R,3R,4R,5S,6R)-2-acetyl-2-bromo-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

C15H18BrNO6 — CID 67706697

IUPACN-[(2R,3R,4R,5S,6R)-2-acetyl-2-bromo-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
SMILESCC(=O)[C@@]1(Br)O[C@H](CO)[C@@H](O)[C@H](O)C1NC(=O)c1ccccc1
InChIInChI=1S/C15H18BrNO6/c1-8(19)15(16)13(12(21)11(20)10(7-18)23-15)17-14(22)9-5-3-2-4-6-9/h2-6,10-13,18,20-21H,7H2,1H3,(H,17,22)/t10-,11-,12+,13?,15-/m1/s1
InChIKeyORGKYQOWNVVONA-IPNSXDPFSA-N
MW388.21 g/mol
LogP-0.42
Rot. Bonds4

About N-[(2R,3R,4R,5S,6R)-2-acetyl-2-bromo-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

N-[(2R,3R,4R,5S,6R)-2-acetyl-2-bromo-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide (PubChem CID 67706697) has the molecular formula C15H18BrNO6 and a molecular weight of 388.21 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-2-acetyl-2-bromo-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-2-acetyl-2-bromo-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
PubChem CID67706697
Molecular FormulaC15H18BrNO6
Molecular Weight388.21 g/mol
Exact Mass387.03
IUPAC NameN-[(2R,3R,4R,5S,6R)-2-acetyl-2-bromo-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
SMILESCC(=O)[C@@]1(Br)O[C@H](CO)[C@@H](O)[C@H](O)C1NC(=O)c1ccccc1
InChIInChI=1S/C15H18BrNO6/c1-8(19)15(16)13(12(21)11(20)10(7-18)23-15)17-14(22)9-5-3-2-4-6-9/h2-6,10-13,18,20-21H,7H2,1H3,(H,17,22)/t10-,11-,12+,13?,15-/m1/s1
InChIKeyORGKYQOWNVVONA-IPNSXDPFSA-N
XLogP-0.42
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[(2R,3R,4R,5S,6R)-2-acetyl-2-bromo-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 101008642
N-[(2R,3R,4R,5S,6R)-2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 66650607
1-[(3R,4S,5R,6R)-2-bromo-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuterioethanone
CID 153298032
N-[(2R,3R,4R,5R,6R)-5-benzamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]benzamide
CID 54063653
N-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-4-benzamido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide
CID 11592187
3-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
CID 56973897
phenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone
CID 146166302
3-bromo-N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 162533973
3-bromo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 162533961
N-[(2S,3R)-2-(iodomethyl)-4,4-dimethyloxolan-3-yl]benzamide
CID 10991985
N-[(3S)-5,5-dimethyloxolan-3-yl]benzamide
CID 11138618
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-2-acetyl-2-bromo-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-2-acetyl-2-bromo-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide (CID 67706697) is N-[(2R,3R,4R,5S,6R)-2-acetyl-2-bromo-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-2-acetyl-2-bromo-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-2-acetyl-2-bromo-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide is CC(=O)[C@@]1(Br)O[C@H](CO)[C@@H](O)[C@H](O)C1NC(=O)c1ccccc1.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-2-acetyl-2-bromo-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
The InChIKey is ORGKYQOWNVVONA-IPNSXDPFSA-N. The full InChI is InChI=1S/C15H18BrNO6/c1-8(19)15(16)13(12(21)11(20)10(7-18)23-15)17-14(22)9-5-3-2-4-6-9/h2-6,10-13,18,20-21H,7H2,1H3,(H,17,22)/t10-,11-,12+,13?,15-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-2-acetyl-2-bromo-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
N-[(2R,3R,4R,5S,6R)-2-acetyl-2-bromo-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide has a molecular weight of 388.21 g/mol, XLogP of -0.42, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-2-acetyl-2-bromo-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide is sourced from PubChem (CID 67706697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).