[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate

C35H30O10 — CID 100995738

About [(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate

[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate (PubChem CID 100995738) has the molecular formula C35H30O10 and a molecular weight of 610.62 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
• PubChem CID: 100995738
• Molecular Formula: C35H30O10
• Molecular Weight: 610.62 g/mol
• Exact Mass: 610.18
• IUPAC Name: [(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
• SMILES: CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C35H30O10/c1-40-35-30(45-34(39)26-20-12-5-13-21-26)29(44-33(38)25-18-10-4-11-19-25)28(43-32(37)24-16-8-3-9-17-24)27(42-35)22-41-31(36)23-14-6-2-7-15-23/h2-21,27-30,35H,22H2,1H3/t27-,28-,29-,30-,35-/m1/s1
• InChIKey: OSFLTUBNBXWBHG-RMBAAUDXSA-N
• XLogP: 4.89
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.62
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate (CID 100995738) is [(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate is CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate?

The InChIKey is OSFLTUBNBXWBHG-RMBAAUDXSA-N. The full InChI is InChI=1S/C35H30O10/c1-40-35-30(45-34(39)26-20-12-5-13-21-26)29(44-33(38)25-18-10-4-11-19-25)28(43-32(37)24-16-8-3-9-17-24)27(42-35)22-41-31(36)23-14-6-2-7-15-23/h2-21,27-30,35H,22H2,1H3/t27-,28-,29-,30-,35-/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate?

[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate has a molecular weight of 610.62 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 100995738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).