[(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dimethoxyphenyl)-5-methoxy-3-(2-methylpropoxy)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate

C56H50O16 — CID 118970591

About [(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dimethoxyphenyl)-5-methoxy-3-(2-methylpropoxy)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate

[(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dimethoxyphenyl)-5-methoxy-3-(2-methylpropoxy)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 118970591) has the molecular formula C56H50O16 and a molecular weight of 979.00 g/mol. Its IUPAC name is [(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dimethoxyphenyl)-5-methoxy-3-(2-methylpropoxy)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dimethoxyphenyl)-5-methoxy-3-(2-methylpropoxy)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 118970591
• Molecular Formula: C56H50O16
• Molecular Weight: 979.00 g/mol
• Exact Mass: 978.31
• IUPAC Name: [(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dimethoxyphenyl)-5-methoxy-3-(2-methylpropoxy)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: COc1ccc(-c2oc3cc(O[C@@H]4OC(COC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)C(OC(=O)c5ccccc5)[C@@H]4OC(=O)c4ccccc4)cc(OC)c3c(=O)c2OCC(C)C)cc1OC
• InChI: InChI=1S/C56H50O16/c1-33(2)31-65-49-46(57)45-42(64-5)29-39(30-43(45)68-47(49)38-26-27-40(62-3)41(28-38)63-4)67-56-51(72-55(61)37-24-16-9-17-25-37)50(71-54(60)36-22-14-8-15-23-36)48(70-53(59)35-20-12-7-13-21-35)44(69-56)32-66-52(58)34-18-10-6-11-19-34/h6-30,33,44,48,50-51,56H,31-32H2,1-5H3/t44?,48-,50?,51+,56-/m1/s1
• InChIKey: VLYMCUBQMUCKOU-QFYWKNAFSA-N
• XLogP: 9.16
• TPSA: 190.79 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.00
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dimethoxyphenyl)-5-methoxy-3-(2-methylpropoxy)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate (CID 118970591) is [(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dimethoxyphenyl)-5-methoxy-3-(2-methylpropoxy)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate.

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

The canonical SMILES for [(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dimethoxyphenyl)-5-methoxy-3-(2-methylpropoxy)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate is COc1ccc(-c2oc3cc(O[C@@H]4OC(COC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)C(OC(=O)c5ccccc5)[C@@H]4OC(=O)c4ccccc4)cc(OC)c3c(=O)c2OCC(C)C)cc1OC.

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

The InChIKey is VLYMCUBQMUCKOU-QFYWKNAFSA-N. The full InChI is InChI=1S/C56H50O16/c1-33(2)31-65-49-46(57)45-42(64-5)29-39(30-43(45)68-47(49)38-26-27-40(62-3)41(28-38)63-4)67-56-51(72-55(61)37-24-16-9-17-25-37)50(71-54(60)36-22-14-8-15-23-36)48(70-53(59)35-20-12-7-13-21-35)44(69-56)32-66-52(58)34-18-10-6-11-19-34/h6-30,33,44,48,50-51,56H,31-32H2,1-5H3/t44?,48-,50?,51+,56-/m1/s1.

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

[(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dimethoxyphenyl)-5-methoxy-3-(2-methylpropoxy)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 979.00 g/mol, XLogP of 9.16, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dimethoxyphenyl)-5-methoxy-3-(2-methylpropoxy)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 118970591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).