[(2S,3S,4R,5R)-4,5-dibenzoyloxy-6-bromo-2-methyloxan-3-yl] benzoate

C27H23BrO7 — CID 52951315

IUPAC[(2S,3S,4R,5R)-4,5-dibenzoyloxy-6-bromo-2-methyloxan-3-yl] benzoate
SMILESC[C@@H]1OC(Br)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H23BrO7/c1-17-21(33-25(29)18-11-5-2-6-12-18)22(34-26(30)19-13-7-3-8-14-19)23(24(28)32-17)35-27(31)20-15-9-4-10-16-20/h2-17,21-24H,1H3/t17-,21-,22+,23+,24?/m0/s1
InChIKeyZNQXFYBHGDPZCZ-YRNZQLGCSA-N
MW539.38 g/mol
LogP4.80
Rot. Bonds6

About [(2S,3S,4R,5R)-4,5-dibenzoyloxy-6-bromo-2-methyloxan-3-yl] benzoate

[(2S,3S,4R,5R)-4,5-dibenzoyloxy-6-bromo-2-methyloxan-3-yl] benzoate (PubChem CID 52951315) has the molecular formula C27H23BrO7 and a molecular weight of 539.38 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4,5-dibenzoyloxy-6-bromo-2-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-4,5-dibenzoyloxy-6-bromo-2-methyloxan-3-yl] benzoate
PubChem CID52951315
Molecular FormulaC27H23BrO7
Molecular Weight539.38 g/mol
Exact Mass538.06
IUPAC Name[(2S,3S,4R,5R)-4,5-dibenzoyloxy-6-bromo-2-methyloxan-3-yl] benzoate
SMILESC[C@@H]1OC(Br)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H23BrO7/c1-17-21(33-25(29)18-11-5-2-6-12-18)22(34-26(30)19-13-7-3-8-14-19)23(24(28)32-17)35-27(31)20-15-9-4-10-16-20/h2-17,21-24H,1H3/t17-,21-,22+,23+,24?/m0/s1
InChIKeyZNQXFYBHGDPZCZ-YRNZQLGCSA-N
XLogP4.80
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.38
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4,5-dibenzoyloxy-6-bromo-2-methyloxan-3-yl] benzoate?
The IUPAC name of [(2S,3S,4R,5R)-4,5-dibenzoyloxy-6-bromo-2-methyloxan-3-yl] benzoate (CID 52951315) is [(2S,3S,4R,5R)-4,5-dibenzoyloxy-6-bromo-2-methyloxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4R,5R)-4,5-dibenzoyloxy-6-bromo-2-methyloxan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4R,5R)-4,5-dibenzoyloxy-6-bromo-2-methyloxan-3-yl] benzoate is C[C@@H]1OC(Br)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R)-4,5-dibenzoyloxy-6-bromo-2-methyloxan-3-yl] benzoate?
The InChIKey is ZNQXFYBHGDPZCZ-YRNZQLGCSA-N. The full InChI is InChI=1S/C27H23BrO7/c1-17-21(33-25(29)18-11-5-2-6-12-18)22(34-26(30)19-13-7-3-8-14-19)23(24(28)32-17)35-27(31)20-15-9-4-10-16-20/h2-17,21-24H,1H3/t17-,21-,22+,23+,24?/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-4,5-dibenzoyloxy-6-bromo-2-methyloxan-3-yl] benzoate?
[(2S,3S,4R,5R)-4,5-dibenzoyloxy-6-bromo-2-methyloxan-3-yl] benzoate has a molecular weight of 539.38 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-4,5-dibenzoyloxy-6-bromo-2-methyloxan-3-yl] benzoate is sourced from PubChem (CID 52951315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).