[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,4-dibenzoyloxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl benzoate

C61H60O24 — CID 10653886

About [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,4-dibenzoyloxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,4-dibenzoyloxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl benzoate (PubChem CID 10653886) has the molecular formula C61H60O24 and a molecular weight of 1177.13 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,4-dibenzoyloxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,4-dibenzoyloxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl benzoate
• PubChem CID: 10653886
• Molecular Formula: C61H60O24
• Molecular Weight: 1177.13 g/mol
• Exact Mass: 1176.35
• IUPAC Name: [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,4-dibenzoyloxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl benzoate
• SMILES: CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](O[C@H]3[C@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](O)O[C@@H]3COC(=O)c3ccccc3)O[C@@H]2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C61H60O24/c1-33-45(84-61-52(77-37(5)65)50(76-36(4)64)46(75-35(3)63)44(79-61)31-72-34(2)62)48(80-55(67)39-23-13-7-14-24-39)53(83-58(70)42-29-19-10-20-30-42)60(74-33)85-47-43(32-73-54(66)38-21-11-6-12-22-38)78-59(71)51(82-57(69)41-27-17-9-18-28-41)49(47)81-56(68)40-25-15-8-16-26-40/h6-30,33,43-53,59-61,71H,31-32H2,1-5H3/t33-,43-,44-,45+,46+,47-,48+,49+,50+,51-,52-,53-,59-,60+,61-/m1/s1
• InChIKey: BHZPQZVBXZFBSK-OMWLAKHTSA-N
• XLogP: 5.06
• TPSA: 303.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.13
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

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)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,4-dibenzoyloxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,4-dibenzoyloxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl benzoate (CID 10653886) is [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,4-dibenzoyloxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,4-dibenzoyloxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,4-dibenzoyloxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl benzoate is CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](O[C@H]3[C@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](O)O[C@@H]3COC(=O)c3ccccc3)O[C@@H]2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,4-dibenzoyloxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl benzoate?

The InChIKey is BHZPQZVBXZFBSK-OMWLAKHTSA-N. The full InChI is InChI=1S/C61H60O24/c1-33-45(84-61-52(77-37(5)65)50(76-36(4)64)46(75-35(3)63)44(79-61)31-72-34(2)62)48(80-55(67)39-23-13-7-14-24-39)53(83-58(70)42-29-19-10-20-30-42)60(74-33)85-47-43(32-73-54(66)38-21-11-6-12-22-38)78-59(71)51(82-57(69)41-27-17-9-18-28-41)49(47)81-56(68)40-25-15-8-16-26-40/h6-30,33,43-53,59-61,71H,31-32H2,1-5H3/t33-,43-,44-,45+,46+,47-,48+,49+,50+,51-,52-,53-,59-,60+,61-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,4-dibenzoyloxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,4-dibenzoyloxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl benzoate has a molecular weight of 1177.13 g/mol, XLogP of 5.06, 20 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,4-dibenzoyloxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 10653886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).