methyl 3-[4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]benzoate

C48H38O12 — CID 46837524

About methyl 3-[4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]benzoate

methyl 3-[4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]benzoate (PubChem CID 46837524) has the molecular formula C48H38O12 and a molecular weight of 806.82 g/mol. Its IUPAC name is methyl 3-[4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]benzoate
• PubChem CID: 46837524
• Molecular Formula: C48H38O12
• Molecular Weight: 806.82 g/mol
• Exact Mass: 806.24
• IUPAC Name: methyl 3-[4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]benzoate
• SMILES: COC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)cc2)c1
• InChI: InChI=1S/C48H38O12/c1-54-43(49)37-24-14-23-36(29-37)31-25-27-38(28-26-31)56-48-42(60-47(53)35-21-12-5-13-22-35)41(59-46(52)34-19-10-4-11-20-34)40(58-45(51)33-17-8-3-9-18-33)39(57-48)30-55-44(50)32-15-6-2-7-16-32/h2-29,39-42,48H,30H2,1H3/t39-,40-,41+,42-,48+/m1/s1
• InChIKey: AMKGYSNKMPMRIN-IVFLOHHBSA-N
• XLogP: 7.78
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.82
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-[4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]benzoate (CID 46837524) is methyl 3-[4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]benzoate.

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

The canonical SMILES for methyl 3-[4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]benzoate is COC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)cc2)c1.

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

The InChIKey is AMKGYSNKMPMRIN-IVFLOHHBSA-N. The full InChI is InChI=1S/C48H38O12/c1-54-43(49)37-24-14-23-36(29-37)31-25-27-38(28-26-31)56-48-42(60-47(53)35-21-12-5-13-22-35)41(59-46(52)34-19-10-4-11-20-34)40(58-45(51)33-17-8-3-9-18-33)39(57-48)30-55-44(50)32-15-6-2-7-16-32/h2-29,39-42,48H,30H2,1H3/t39-,40-,41+,42-,48+/m1/s1.

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

methyl 3-[4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]benzoate has a molecular weight of 806.82 g/mol, XLogP of 7.78, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]benzoate is sourced from PubChem (CID 46837524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).