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

C34H38O16 — CID 11115186

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

[(2R,3S,5S)-5-benzoyloxy-6-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 11115186) has the molecular formula C34H38O16 and a molecular weight of 702.66 g/mol. Its IUPAC name is [(2R,3S,5S)-5-benzoyloxy-6-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,5S)-5-benzoyloxy-6-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 11115186
• Molecular Formula: C34H38O16
• Molecular Weight: 702.66 g/mol
• Exact Mass: 702.22
• IUPAC Name: [(2R,3S,5S)-5-benzoyloxy-6-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@H](OC(=O)c3ccccc3)C(O)O[C@@H]2COC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C34H38O16/c1-18(35)42-17-27-28(44-19(2)36)29(45-20(3)37)30(46-21(4)38)34(50-27)49-24-15-25(47-32(40)23-13-9-6-10-14-23)33(41)48-26(24)16-43-31(39)22-11-7-5-8-12-22/h5-14,24-30,33-34,41H,15-17H2,1-4H3/t24-,25-,26+,27+,28-,29-,30+,33?,34+/m0/s1
• InChIKey: XTMVKWAGXJGUSQ-VMXRAVHFSA-N
• XLogP: 1.64
• TPSA: 205.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.66
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	1
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 [(2R,3S,5S)-5-benzoyloxy-6-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,5S)-5-benzoyloxy-6-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (CID 11115186) is [(2R,3S,5S)-5-benzoyloxy-6-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3S,5S)-5-benzoyloxy-6-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@H](OC(=O)c3ccccc3)C(O)O[C@@H]2COC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

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

The InChIKey is XTMVKWAGXJGUSQ-VMXRAVHFSA-N. The full InChI is InChI=1S/C34H38O16/c1-18(35)42-17-27-28(44-19(2)36)29(45-20(3)37)30(46-21(4)38)34(50-27)49-24-15-25(47-32(40)23-13-9-6-10-14-23)33(41)48-26(24)16-43-31(39)22-11-7-5-8-12-22/h5-14,24-30,33-34,41H,15-17H2,1-4H3/t24-,25-,26+,27+,28-,29-,30+,33?,34+/m0/s1.

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

[(2R,3S,5S)-5-benzoyloxy-6-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 702.66 g/mol, XLogP of 1.64, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5S)-5-benzoyloxy-6-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 11115186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).