[(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-(6-methoxy-6-oxohexoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

C68H74O14 — CID 25132889

About [(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-(6-methoxy-6-oxohexoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

[(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-(6-methoxy-6-oxohexoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (PubChem CID 25132889) has the molecular formula C68H74O14 and a molecular weight of 1115.33 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-(6-methoxy-6-oxohexoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-(6-methoxy-6-oxohexoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
• PubChem CID: 25132889
• Molecular Formula: C68H74O14
• Molecular Weight: 1115.33 g/mol
• Exact Mass: 1114.51
• IUPAC Name: [(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-(6-methoxy-6-oxohexoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
• SMILES: COC(=O)CCCCCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C68H74O14/c1-71-59(69)40-24-9-25-41-74-67-64(62(77-46-54-34-18-6-19-35-54)60(75-44-52-30-14-4-15-31-52)57(79-67)48-72-42-50-26-10-2-11-27-50)82-68-65(81-66(70)56-38-22-8-23-39-56)63(78-47-55-36-20-7-21-37-55)61(76-45-53-32-16-5-17-33-53)58(80-68)49-73-43-51-28-12-3-13-29-51/h2-8,10-23,26-39,57-58,60-65,67-68H,9,24-25,40-49H2,1H3/t57-,58-,60-,61-,62+,63+,64+,65+,67+,68-/m1/s1
• InChIKey: ORNFFALUWIQZKW-GZNUMSJKSA-N
• XLogP: 11.57
• TPSA: 144.90 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.33
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-(6-methoxy-6-oxohexoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-(6-methoxy-6-oxohexoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (CID 25132889) is [(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-(6-methoxy-6-oxohexoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-(6-methoxy-6-oxohexoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-(6-methoxy-6-oxohexoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is COC(=O)CCCCCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-(6-methoxy-6-oxohexoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?

The InChIKey is ORNFFALUWIQZKW-GZNUMSJKSA-N. The full InChI is InChI=1S/C68H74O14/c1-71-59(69)40-24-9-25-41-74-67-64(62(77-46-54-34-18-6-19-35-54)60(75-44-52-30-14-4-15-31-52)57(79-67)48-72-42-50-26-10-2-11-27-50)82-68-65(81-66(70)56-38-22-8-23-39-56)63(78-47-55-36-20-7-21-37-55)61(76-45-53-32-16-5-17-33-53)58(80-68)49-73-43-51-28-12-3-13-29-51/h2-8,10-23,26-39,57-58,60-65,67-68H,9,24-25,40-49H2,1H3/t57-,58-,60-,61-,62+,63+,64+,65+,67+,68-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-(6-methoxy-6-oxohexoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?

[(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-(6-methoxy-6-oxohexoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate has a molecular weight of 1115.33 g/mol, XLogP of 11.57, 31 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-(6-methoxy-6-oxohexoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 25132889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).