[(2S,3S,4S,5S)-2-(bromomethyl)-5-hydroxy-4,6-dimethoxyoxan-3-yl] benzoate

C15H19BrO6 — CID 91300658

IUPAC[(2S,3S,4S,5S)-2-(bromomethyl)-5-hydroxy-4,6-dimethoxyoxan-3-yl] benzoate
SMILESCOC1O[C@H](CBr)[C@@H](OC(=O)c2ccccc2)[C@@H](OC)[C@@H]1O
InChIInChI=1S/C15H19BrO6/c1-19-13-11(17)15(20-2)21-10(8-16)12(13)22-14(18)9-6-4-3-5-7-9/h3-7,10-13,15,17H,8H2,1-2H3/t10-,11+,12-,13+,15?/m1/s1
InChIKeyBRGQACRWUSTLMI-BJRDYQPUSA-N
MW375.22 g/mol
LogP1.35
Rot. Bonds5

About [(2S,3S,4S,5S)-2-(bromomethyl)-5-hydroxy-4,6-dimethoxyoxan-3-yl] benzoate

[(2S,3S,4S,5S)-2-(bromomethyl)-5-hydroxy-4,6-dimethoxyoxan-3-yl] benzoate (PubChem CID 91300658) has the molecular formula C15H19BrO6 and a molecular weight of 375.22 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-2-(bromomethyl)-5-hydroxy-4,6-dimethoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4S,5S)-2-(bromomethyl)-5-hydroxy-4,6-dimethoxyoxan-3-yl] benzoate
PubChem CID91300658
Molecular FormulaC15H19BrO6
Molecular Weight375.22 g/mol
Exact Mass374.04
IUPAC Name[(2S,3S,4S,5S)-2-(bromomethyl)-5-hydroxy-4,6-dimethoxyoxan-3-yl] benzoate
SMILESCOC1O[C@H](CBr)[C@@H](OC(=O)c2ccccc2)[C@@H](OC)[C@@H]1O
InChIInChI=1S/C15H19BrO6/c1-19-13-11(17)15(20-2)21-10(8-16)12(13)22-14(18)9-6-4-3-5-7-9/h3-7,10-13,15,17H,8H2,1-2H3/t10-,11+,12-,13+,15?/m1/s1
InChIKeyBRGQACRWUSTLMI-BJRDYQPUSA-N
XLogP1.35
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101112805
[(2R,3R,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 53473773
(5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl) benzoate
CID 58784411
[(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate
CID 90733284
[(2R,3S,4S,5S)-3-benzoyloxy-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101138455
[(2R,3R,4R,5R,6R)-4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995736
[(2R,3R,4S,5S,6S)-2-(aminomethyl)-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 10601643
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] benzoate
CID 131884606
[(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate
CID 14704229
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dimethoxyoxan-2-yl]methyl benzoate
CID 67062974

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S)-2-(bromomethyl)-5-hydroxy-4,6-dimethoxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3S,4S,5S)-2-(bromomethyl)-5-hydroxy-4,6-dimethoxyoxan-3-yl] benzoate (CID 91300658) is [(2S,3S,4S,5S)-2-(bromomethyl)-5-hydroxy-4,6-dimethoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4S,5S)-2-(bromomethyl)-5-hydroxy-4,6-dimethoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4S,5S)-2-(bromomethyl)-5-hydroxy-4,6-dimethoxyoxan-3-yl] benzoate is COC1O[C@H](CBr)[C@@H](OC(=O)c2ccccc2)[C@@H](OC)[C@@H]1O.
What is the InChIKey of [(2S,3S,4S,5S)-2-(bromomethyl)-5-hydroxy-4,6-dimethoxyoxan-3-yl] benzoate?
The InChIKey is BRGQACRWUSTLMI-BJRDYQPUSA-N. The full InChI is InChI=1S/C15H19BrO6/c1-19-13-11(17)15(20-2)21-10(8-16)12(13)22-14(18)9-6-4-3-5-7-9/h3-7,10-13,15,17H,8H2,1-2H3/t10-,11+,12-,13+,15?/m1/s1.
What are the key properties of [(2S,3S,4S,5S)-2-(bromomethyl)-5-hydroxy-4,6-dimethoxyoxan-3-yl] benzoate?
[(2S,3S,4S,5S)-2-(bromomethyl)-5-hydroxy-4,6-dimethoxyoxan-3-yl] benzoate has a molecular weight of 375.22 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S)-2-(bromomethyl)-5-hydroxy-4,6-dimethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 91300658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).