[(2R,3S,4R,5S)-3-benzoyloxy-5-(benzoyloxymethyl)-4-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate

C61H58O14 — CID 25136068

About [(2R,3S,4R,5S)-3-benzoyloxy-5-(benzoyloxymethyl)-4-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate

[(2R,3S,4R,5S)-3-benzoyloxy-5-(benzoyloxymethyl)-4-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate (PubChem CID 25136068) has the molecular formula C61H58O14 and a molecular weight of 1015.12 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3-benzoyloxy-5-(benzoyloxymethyl)-4-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-3-benzoyloxy-5-(benzoyloxymethyl)-4-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate
• PubChem CID: 25136068
• Molecular Formula: C61H58O14
• Molecular Weight: 1015.12 g/mol
• Exact Mass: 1014.38
• IUPAC Name: [(2R,3S,4R,5S)-3-benzoyloxy-5-(benzoyloxymethyl)-4-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@@](COC(=O)c2ccccc2)(O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C61H58O14/c62-56-53(73-59(65)49-34-20-7-21-35-49)51(41-70-57(63)47-30-16-5-17-31-47)74-61(56,42-71-58(64)48-32-18-6-19-33-48)75-60-55(69-39-46-28-14-4-15-29-46)54(68-38-45-26-12-3-13-27-45)52(67-37-44-24-10-2-11-25-44)50(72-60)40-66-36-43-22-8-1-9-23-43/h1-35,50-56,60,62H,36-42H2/t50-,51-,52-,53-,54+,55-,56-,60-,61+/m1/s1
• InChIKey: QQQYDCMDYSHWKA-PLWOGUNKSA-N
• XLogP: 9.10
• TPSA: 163.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.12
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-3-benzoyloxy-5-(benzoyloxymethyl)-4-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4R,5S)-3-benzoyloxy-5-(benzoyloxymethyl)-4-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate (CID 25136068) is [(2R,3S,4R,5S)-3-benzoyloxy-5-(benzoyloxymethyl)-4-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4R,5S)-3-benzoyloxy-5-(benzoyloxymethyl)-4-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4R,5S)-3-benzoyloxy-5-(benzoyloxymethyl)-4-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@](COC(=O)c2ccccc2)(O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,3S,4R,5S)-3-benzoyloxy-5-(benzoyloxymethyl)-4-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate?

The InChIKey is QQQYDCMDYSHWKA-PLWOGUNKSA-N. The full InChI is InChI=1S/C61H58O14/c62-56-53(73-59(65)49-34-20-7-21-35-49)51(41-70-57(63)47-30-16-5-17-31-47)74-61(56,42-71-58(64)48-32-18-6-19-33-48)75-60-55(69-39-46-28-14-4-15-29-46)54(68-38-45-26-12-3-13-27-45)52(67-37-44-24-10-2-11-25-44)50(72-60)40-66-36-43-22-8-1-9-23-43/h1-35,50-56,60,62H,36-42H2/t50-,51-,52-,53-,54+,55-,56-,60-,61+/m1/s1.

What are the key properties of [(2R,3S,4R,5S)-3-benzoyloxy-5-(benzoyloxymethyl)-4-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate?

[(2R,3S,4R,5S)-3-benzoyloxy-5-(benzoyloxymethyl)-4-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate has a molecular weight of 1015.12 g/mol, XLogP of 9.10, 23 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-3-benzoyloxy-5-(benzoyloxymethyl)-4-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 25136068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).