[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate

C26H21BrO8 — CID 141187477

IUPAC[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate
SMILESO=C(OC1CO[C@@](O)(Br)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H21BrO8/c27-26(31)22(35-25(30)19-14-8-3-9-15-19)21(34-24(29)18-12-6-2-7-13-18)20(16-32-26)33-23(28)17-10-4-1-5-11-17/h1-15,20-22,31H,16H2/t20?,21-,22+,26+/m0/s1
InChIKeyBPKUOEDXDKWZPH-AWHCJVEHSA-N
MW541.35 g/mol
LogP3.73
Rot. Bonds6

About [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate

[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate (PubChem CID 141187477) has the molecular formula C26H21BrO8 and a molecular weight of 541.35 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate
PubChem CID141187477
Molecular FormulaC26H21BrO8
Molecular Weight541.35 g/mol
Exact Mass540.04
IUPAC Name[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate
SMILESO=C(OC1CO[C@@](O)(Br)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H21BrO8/c27-26(31)22(35-25(30)19-14-8-3-9-15-19)21(34-24(29)18-12-6-2-7-13-18)20(16-32-26)33-23(28)17-10-4-1-5-11-17/h1-15,20-22,31H,16H2/t20?,21-,22+,26+/m0/s1
InChIKeyBPKUOEDXDKWZPH-AWHCJVEHSA-N
XLogP3.73
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.35
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate with MolForge

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Related Compounds

[(3S,4R,5R)-3,4,5-tribenzoyloxy-2-methoxyoxan-2-yl]methyl benzoate
CID 91284677
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-(2-phenylethoxy)oxan-2-yl]methyl benzoate
CID 132991465
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate
CID 141162171
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CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
[4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
CID 123161698
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate
CID 14079539
[(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 45050684
[(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate
CID 163022337
(3,4,5-tribenzoyloxy-6-bromo-6-carbamoyloxan-2-yl)methyl benzoate
CID 85352243

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate?
The IUPAC name of [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate (CID 141187477) is [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate.
What is the SMILES notation for [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate?
The canonical SMILES for [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate is O=C(OC1CO[C@@](O)(Br)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate?
The InChIKey is BPKUOEDXDKWZPH-AWHCJVEHSA-N. The full InChI is InChI=1S/C26H21BrO8/c27-26(31)22(35-25(30)19-14-8-3-9-15-19)21(34-24(29)18-12-6-2-7-13-18)20(16-32-26)33-23(28)17-10-4-1-5-11-17/h1-15,20-22,31H,16H2/t20?,21-,22+,26+/m0/s1.
What are the key properties of [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate?
[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate has a molecular weight of 541.35 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate is sourced from PubChem (CID 141187477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).