[(2S,3S,5R,6S)-5-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate

C16H20BrNO5 — CID 169443181

IUPAC[(2S,3S,5R,6S)-5-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](CBr)[C@@H](OC(=O)c2ccccc2)C[C@H]1NC(C)=O
InChIInChI=1S/C16H20BrNO5/c1-10(19)18-12-8-13(14(9-17)23-16(12)21-2)22-15(20)11-6-4-3-5-7-11/h3-7,12-14,16H,8-9H2,1-2H3,(H,18,19)/t12-,13+,14-,16+/m1/s1
InChIKeyRRLODVPZWJDOPT-CTASWTNQSA-N
MW386.24 g/mol
LogP1.87
Rot. Bonds5

About [(2S,3S,5R,6S)-5-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate

[(2S,3S,5R,6S)-5-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate (PubChem CID 169443181) has the molecular formula C16H20BrNO5 and a molecular weight of 386.24 g/mol. Its IUPAC name is [(2S,3S,5R,6S)-5-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,5R,6S)-5-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate
PubChem CID169443181
Molecular FormulaC16H20BrNO5
Molecular Weight386.24 g/mol
Exact Mass385.05
IUPAC Name[(2S,3S,5R,6S)-5-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](CBr)[C@@H](OC(=O)c2ccccc2)C[C@H]1NC(C)=O
InChIInChI=1S/C16H20BrNO5/c1-10(19)18-12-8-13(14(9-17)23-16(12)21-2)22-15(20)11-6-4-3-5-7-11/h3-7,12-14,16H,8-9H2,1-2H3,(H,18,19)/t12-,13+,14-,16+/m1/s1
InChIKeyRRLODVPZWJDOPT-CTASWTNQSA-N
XLogP1.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S,6S)-4-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate
CID 132988601
[(2S,3S,4S,5S)-2-(bromomethyl)-5-hydroxy-4,6-dimethoxyoxan-3-yl] benzoate
CID 91300658
[(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 165343467
[(2R,3S,5S)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate
CID 10614063
[(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate
CID 10756540
[(1S,2R,3S)-3-acetamido-2-bromocyclohexyl] benzoate
CID 101399928
[(2S,4R,5R)-4-benzoyloxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101010370
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
[(2R,3R,4S,5S,6S)-2-(aminomethyl)-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 10601643
[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] benzoate
CID 131884606
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxyoxolan-3-yl] benzoate
CID 59157894

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R,6S)-5-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3S,5R,6S)-5-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate (CID 169443181) is [(2S,3S,5R,6S)-5-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,5R,6S)-5-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,5R,6S)-5-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate is CO[C@H]1O[C@H](CBr)[C@@H](OC(=O)c2ccccc2)C[C@H]1NC(C)=O.
What is the InChIKey of [(2S,3S,5R,6S)-5-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate?
The InChIKey is RRLODVPZWJDOPT-CTASWTNQSA-N. The full InChI is InChI=1S/C16H20BrNO5/c1-10(19)18-12-8-13(14(9-17)23-16(12)21-2)22-15(20)11-6-4-3-5-7-11/h3-7,12-14,16H,8-9H2,1-2H3,(H,18,19)/t12-,13+,14-,16+/m1/s1.
What are the key properties of [(2S,3S,5R,6S)-5-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate?
[(2S,3S,5R,6S)-5-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate has a molecular weight of 386.24 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R,6S)-5-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate is sourced from PubChem (CID 169443181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).