[(2R,3R,4S,5R,6R)-3,5-dibenzoyloxy-6-(2-bromoethoxy)-4-hydroxyoxan-2-yl]methyl benzoate

C29H27BrO9 — CID 101029156

About [(2R,3R,4S,5R,6R)-3,5-dibenzoyloxy-6-(2-bromoethoxy)-4-hydroxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6R)-3,5-dibenzoyloxy-6-(2-bromoethoxy)-4-hydroxyoxan-2-yl]methyl benzoate (PubChem CID 101029156) has the molecular formula C29H27BrO9 and a molecular weight of 599.43 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,5-dibenzoyloxy-6-(2-bromoethoxy)-4-hydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,5-dibenzoyloxy-6-(2-bromoethoxy)-4-hydroxyoxan-2-yl]methyl benzoate
• PubChem CID: 101029156
• Molecular Formula: C29H27BrO9
• Molecular Weight: 599.43 g/mol
• Exact Mass: 598.08
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,5-dibenzoyloxy-6-(2-bromoethoxy)-4-hydroxyoxan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@@H](OCCBr)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H27BrO9/c30-16-17-35-29-25(39-28(34)21-14-8-3-9-15-21)23(31)24(38-27(33)20-12-6-2-7-13-20)22(37-29)18-36-26(32)19-10-4-1-5-11-19/h1-15,22-25,29,31H,16-18H2/t22-,23+,24+,25-,29-/m1/s1
• InChIKey: RXXQELJZCCSGFW-MOHFTYJVSA-N
• XLogP: 3.79
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.43
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,5-dibenzoyloxy-6-(2-bromoethoxy)-4-hydroxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,5-dibenzoyloxy-6-(2-bromoethoxy)-4-hydroxyoxan-2-yl]methyl benzoate (CID 101029156) is [(2R,3R,4S,5R,6R)-3,5-dibenzoyloxy-6-(2-bromoethoxy)-4-hydroxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,5-dibenzoyloxy-6-(2-bromoethoxy)-4-hydroxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,5-dibenzoyloxy-6-(2-bromoethoxy)-4-hydroxyoxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](OCCBr)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,5-dibenzoyloxy-6-(2-bromoethoxy)-4-hydroxyoxan-2-yl]methyl benzoate?

The InChIKey is RXXQELJZCCSGFW-MOHFTYJVSA-N. The full InChI is InChI=1S/C29H27BrO9/c30-16-17-35-29-25(39-28(34)21-14-8-3-9-15-21)23(31)24(38-27(33)20-12-6-2-7-13-20)22(37-29)18-36-26(32)19-10-4-1-5-11-19/h1-15,22-25,29,31H,16-18H2/t22-,23+,24+,25-,29-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,5-dibenzoyloxy-6-(2-bromoethoxy)-4-hydroxyoxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6R)-3,5-dibenzoyloxy-6-(2-bromoethoxy)-4-hydroxyoxan-2-yl]methyl benzoate has a molecular weight of 599.43 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,5-dibenzoyloxy-6-(2-bromoethoxy)-4-hydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 101029156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).