[(2R,3R,4S,6S)-4-benzamido-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate

C21H23NO6 — CID 154508738

IUPAC[(2R,3R,4S,6S)-4-benzamido-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate
SMILESCO[C@@H]1O[C@H](CO)C[C@H](NC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H23NO6/c1-26-21-18(28-20(25)15-10-6-3-7-11-15)17(12-16(13-23)27-21)22-19(24)14-8-4-2-5-9-14/h2-11,16-18,21,23H,12-13H2,1H3,(H,22,24)/t16-,17-,18+,21+/m0/s1
InChIKeyQIIXYZQFJMCPFB-LXGFNABISA-N
MW385.42 g/mol
LogP1.76
Rot. Bonds6

About [(2R,3R,4S,6S)-4-benzamido-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate

[(2R,3R,4S,6S)-4-benzamido-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate (PubChem CID 154508738) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is [(2R,3R,4S,6S)-4-benzamido-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,6S)-4-benzamido-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate
PubChem CID154508738
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name[(2R,3R,4S,6S)-4-benzamido-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate
SMILESCO[C@@H]1O[C@H](CO)C[C@H](NC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H23NO6/c1-26-21-18(28-20(25)15-10-6-3-7-11-15)17(12-16(13-23)27-21)22-19(24)14-8-4-2-5-9-14/h2-11,16-18,21,23H,12-13H2,1H3,(H,22,24)/t16-,17-,18+,21+/m0/s1
InChIKeyQIIXYZQFJMCPFB-LXGFNABISA-N
XLogP1.76
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R,3R,4S,6S)-4-benzamido-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate with MolForge

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Related Compounds

[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101112805
[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173471
[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173450
[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] benzoate
CID 131884606
[(2R,3R,4S,5S,6S)-2-(aminomethyl)-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 10601643
[(2S,3R,4R)-4-hydroxy-2-methoxy-6-methyloxan-3-yl] benzoate
CID 69240332
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094516
[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094517
[(2S,4R,5R)-4-benzoyloxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101010370
[(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 134427493

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,6S)-4-benzamido-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,6S)-4-benzamido-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate (CID 154508738) is [(2R,3R,4S,6S)-4-benzamido-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,6S)-4-benzamido-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,6S)-4-benzamido-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate is CO[C@@H]1O[C@H](CO)C[C@H](NC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,6S)-4-benzamido-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate?
The InChIKey is QIIXYZQFJMCPFB-LXGFNABISA-N. The full InChI is InChI=1S/C21H23NO6/c1-26-21-18(28-20(25)15-10-6-3-7-11-15)17(12-16(13-23)27-21)22-19(24)14-8-4-2-5-9-14/h2-11,16-18,21,23H,12-13H2,1H3,(H,22,24)/t16-,17-,18+,21+/m0/s1.
What are the key properties of [(2R,3R,4S,6S)-4-benzamido-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate?
[(2R,3R,4S,6S)-4-benzamido-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate has a molecular weight of 385.42 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,6S)-4-benzamido-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate is sourced from PubChem (CID 154508738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).