[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3-[(4-methoxyphenyl)methoxy]-2-oxo-4-phenylmethoxychromen-7-yl]oxyoxan-2-yl]methyl benzoate

C58H46O15 — CID 54233881

About [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3-[(4-methoxyphenyl)methoxy]-2-oxo-4-phenylmethoxychromen-7-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3-[(4-methoxyphenyl)methoxy]-2-oxo-4-phenylmethoxychromen-7-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 54233881) has the molecular formula C58H46O15 and a molecular weight of 982.99 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3-[(4-methoxyphenyl)methoxy]-2-oxo-4-phenylmethoxychromen-7-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3-[(4-methoxyphenyl)methoxy]-2-oxo-4-phenylmethoxychromen-7-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 54233881
• Molecular Formula: C58H46O15
• Molecular Weight: 982.99 g/mol
• Exact Mass: 982.28
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3-[(4-methoxyphenyl)methoxy]-2-oxo-4-phenylmethoxychromen-7-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: COc1ccc(COc2c(OCc3ccccc3)c3ccc(O[C@@H]4O[C@H](COC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@H]4OC(=O)c4ccccc4)cc3oc2=O)cc1
• InChI: InChI=1S/C58H46O15/c1-64-43-29-27-38(28-30-43)35-66-51-48(65-34-37-17-7-2-8-18-37)45-32-31-44(33-46(45)69-57(51)63)68-58-52(73-56(62)42-25-15-6-16-26-42)50(72-55(61)41-23-13-5-14-24-41)49(71-54(60)40-21-11-4-12-22-40)47(70-58)36-67-53(59)39-19-9-3-10-20-39/h2-33,47,49-50,52,58H,34-36H2,1H3/t47-,49-,50+,52-,58-/m1/s1
• InChIKey: QLDZSUSJYZACMP-FLMZQUICSA-N
• XLogP: 9.60
• TPSA: 181.56 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.99
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3-[(4-methoxyphenyl)methoxy]-2-oxo-4-phenylmethoxychromen-7-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3-[(4-methoxyphenyl)methoxy]-2-oxo-4-phenylmethoxychromen-7-yl]oxyoxan-2-yl]methyl benzoate (CID 54233881) is [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3-[(4-methoxyphenyl)methoxy]-2-oxo-4-phenylmethoxychromen-7-yl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3-[(4-methoxyphenyl)methoxy]-2-oxo-4-phenylmethoxychromen-7-yl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3-[(4-methoxyphenyl)methoxy]-2-oxo-4-phenylmethoxychromen-7-yl]oxyoxan-2-yl]methyl benzoate is COc1ccc(COc2c(OCc3ccccc3)c3ccc(O[C@@H]4O[C@H](COC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@H]4OC(=O)c4ccccc4)cc3oc2=O)cc1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3-[(4-methoxyphenyl)methoxy]-2-oxo-4-phenylmethoxychromen-7-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is QLDZSUSJYZACMP-FLMZQUICSA-N. The full InChI is InChI=1S/C58H46O15/c1-64-43-29-27-38(28-30-43)35-66-51-48(65-34-37-17-7-2-8-18-37)45-32-31-44(33-46(45)69-57(51)63)68-58-52(73-56(62)42-25-15-6-16-26-42)50(72-55(61)41-23-13-5-14-24-41)49(71-54(60)40-21-11-4-12-22-40)47(70-58)36-67-53(59)39-19-9-3-10-20-39/h2-33,47,49-50,52,58H,34-36H2,1H3/t47-,49-,50+,52-,58-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3-[(4-methoxyphenyl)methoxy]-2-oxo-4-phenylmethoxychromen-7-yl]oxyoxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3-[(4-methoxyphenyl)methoxy]-2-oxo-4-phenylmethoxychromen-7-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 982.99 g/mol, XLogP of 9.60, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3-[(4-methoxyphenyl)methoxy]-2-oxo-4-phenylmethoxychromen-7-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 54233881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).