[(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methoxyoxan-2-yl]methyl benzoate

C46H44O11 — CID 68985042

About [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methoxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methoxyoxan-2-yl]methyl benzoate (PubChem CID 68985042) has the molecular formula C46H44O11 and a molecular weight of 772.85 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methoxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methoxyoxan-2-yl]methyl benzoate
• PubChem CID: 68985042
• Molecular Formula: C46H44O11
• Molecular Weight: 772.85 g/mol
• Exact Mass: 772.29
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methoxyoxan-2-yl]methyl benzoate
• SMILES: CCc1ccc(Cc2ccc(COC(C)=O)cc2O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C46H44O11/c1-4-31-20-22-32(23-21-31)26-37-25-24-33(28-52-30(2)47)27-38(37)54-46-42(57-45(50)36-18-12-7-13-19-36)41(56-44(49)35-16-10-6-11-17-35)40(51-3)39(55-46)29-53-43(48)34-14-8-5-9-15-34/h5-25,27,39-42,46H,4,26,28-29H2,1-3H3/t39-,40-,41+,42-,46+/m1/s1
• InChIKey: KTAIEPUFAHPBOO-LJXAOMJASA-N
• XLogP: 7.33
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.85
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methoxyoxan-2-yl]methyl benzoate (CID 68985042) is [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methoxyoxan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methoxyoxan-2-yl]methyl benzoate is CCc1ccc(Cc2ccc(COC(C)=O)cc2O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methoxyoxan-2-yl]methyl benzoate?

The InChIKey is KTAIEPUFAHPBOO-LJXAOMJASA-N. The full InChI is InChI=1S/C46H44O11/c1-4-31-20-22-32(23-21-31)26-37-25-24-33(28-52-30(2)47)27-38(37)54-46-42(57-45(50)36-18-12-7-13-19-36)41(56-44(49)35-16-10-6-11-17-35)40(51-3)39(55-46)29-53-43(48)34-14-8-5-9-15-34/h5-25,27,39-42,46H,4,26,28-29H2,1-3H3/t39-,40-,41+,42-,46+/m1/s1.

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

[(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methoxyoxan-2-yl]methyl benzoate has a molecular weight of 772.85 g/mol, XLogP of 7.33, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methoxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 68985042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).