[(2S,3S,4R,5R,6S)-2-(bromomethyl)-4,5-dihydroxy-6-methoxyoxan-3-yl] benzoate

C14H17BrO6 — CID 7311268

IUPAC[(2S,3S,4R,5R,6S)-2-(bromomethyl)-4,5-dihydroxy-6-methoxyoxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](CBr)[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1O
InChIInChI=1S/C14H17BrO6/c1-19-14-11(17)10(16)12(9(7-15)20-14)21-13(18)8-5-3-2-4-6-8/h2-6,9-12,14,16-17H,7H2,1H3/t9-,10-,11-,12-,14+/m1/s1
InChIKeyVUWYKCUKVSNBJE-SKENRDBWSA-N
MW361.19 g/mol
LogP0.70
Rot. Bonds4

About [(2S,3S,4R,5R,6S)-2-(bromomethyl)-4,5-dihydroxy-6-methoxyoxan-3-yl] benzoate

[(2S,3S,4R,5R,6S)-2-(bromomethyl)-4,5-dihydroxy-6-methoxyoxan-3-yl] benzoate (PubChem CID 7311268) has the molecular formula C14H17BrO6 and a molecular weight of 361.19 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-2-(bromomethyl)-4,5-dihydroxy-6-methoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-2-(bromomethyl)-4,5-dihydroxy-6-methoxyoxan-3-yl] benzoate
PubChem CID7311268
Molecular FormulaC14H17BrO6
Molecular Weight361.19 g/mol
Exact Mass360.02
IUPAC Name[(2S,3S,4R,5R,6S)-2-(bromomethyl)-4,5-dihydroxy-6-methoxyoxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](CBr)[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1O
InChIInChI=1S/C14H17BrO6/c1-19-14-11(17)10(16)12(9(7-15)20-14)21-13(18)8-5-3-2-4-6-8/h2-6,9-12,14,16-17H,7H2,1H3/t9-,10-,11-,12-,14+/m1/s1
InChIKeyVUWYKCUKVSNBJE-SKENRDBWSA-N
XLogP0.70
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-2-(bromomethyl)-4,5-dihydroxy-6-methoxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3S,4R,5R,6S)-2-(bromomethyl)-4,5-dihydroxy-6-methoxyoxan-3-yl] benzoate (CID 7311268) is [(2S,3S,4R,5R,6S)-2-(bromomethyl)-4,5-dihydroxy-6-methoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-2-(bromomethyl)-4,5-dihydroxy-6-methoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-2-(bromomethyl)-4,5-dihydroxy-6-methoxyoxan-3-yl] benzoate is CO[C@H]1O[C@H](CBr)[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3S,4R,5R,6S)-2-(bromomethyl)-4,5-dihydroxy-6-methoxyoxan-3-yl] benzoate?
The InChIKey is VUWYKCUKVSNBJE-SKENRDBWSA-N. The full InChI is InChI=1S/C14H17BrO6/c1-19-14-11(17)10(16)12(9(7-15)20-14)21-13(18)8-5-3-2-4-6-8/h2-6,9-12,14,16-17H,7H2,1H3/t9-,10-,11-,12-,14+/m1/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-2-(bromomethyl)-4,5-dihydroxy-6-methoxyoxan-3-yl] benzoate?
[(2S,3S,4R,5R,6S)-2-(bromomethyl)-4,5-dihydroxy-6-methoxyoxan-3-yl] benzoate has a molecular weight of 361.19 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-2-(bromomethyl)-4,5-dihydroxy-6-methoxyoxan-3-yl] benzoate is sourced from PubChem (CID 7311268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).