[2-[2-[[6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

C89H98O19S — CID 85279624

About [2-[2-[[6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

[2-[2-[[6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (PubChem CID 85279624) has the molecular formula C89H98O19S and a molecular weight of 1503.81 g/mol. Its IUPAC name is [2-[2-[[6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [2-[2-[[6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
• PubChem CID: 85279624
• Molecular Formula: C89H98O19S
• Molecular Weight: 1503.81 g/mol
• Exact Mass: 1502.64
• IUPAC Name: [2-[2-[[6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
• SMILES: CC(=O)OCC1OC(OCC2OC(SC(C3CCCCC3)C3CCCCC3)C(OC(=O)c3ccccc3)C(OC3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3OC(=O)c3ccccc3)C2O)C(OC(=O)c2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
• InChI: InChI=1S/C89H98O19S/c1-60(90)96-59-73-76(98-54-63-36-16-4-17-37-63)78(99-55-64-38-18-5-19-39-64)80(105-84(92)68-46-26-9-27-47-68)87(102-73)101-58-71-74(91)77(82(107-86(94)70-50-30-11-31-51-70)89(104-71)109-83(66-42-22-7-23-43-66)67-44-24-8-25-45-67)108-88-81(106-85(93)69-48-28-10-29-49-69)79(100-56-65-40-20-6-21-41-65)75(97-53-62-34-14-3-15-35-62)72(103-88)57-95-52-61-32-12-2-13-33-61/h2-6,9-21,26-41,46-51,66-67,71-83,87-89,91H,7-8,22-25,42-45,52-59H2,1H3
• InChIKey: XQJNQHWJUAPNOO-UHFFFAOYSA-N
• XLogP: 14.98
• TPSA: 217.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 33
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1503.81
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?

The IUPAC name of [2-[2-[[6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (CID 85279624) is [2-[2-[[6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.

What is the SMILES notation for [2-[2-[[6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?

The canonical SMILES for [2-[2-[[6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is CC(=O)OCC1OC(OCC2OC(SC(C3CCCCC3)C3CCCCC3)C(OC(=O)c3ccccc3)C(OC3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3OC(=O)c3ccccc3)C2O)C(OC(=O)c2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.

What is the InChIKey of [2-[2-[[6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?

The InChIKey is XQJNQHWJUAPNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H98O19S/c1-60(90)96-59-73-76(98-54-63-36-16-4-17-37-63)78(99-55-64-38-18-5-19-39-64)80(105-84(92)68-46-26-9-27-47-68)87(102-73)101-58-71-74(91)77(82(107-86(94)70-50-30-11-31-51-70)89(104-71)109-83(66-42-22-7-23-43-66)67-44-24-8-25-45-67)108-88-81(106-85(93)69-48-28-10-29-49-69)79(100-56-65-40-20-6-21-41-65)75(97-53-62-34-14-3-15-35-62)72(103-88)57-95-52-61-32-12-2-13-33-61/h2-6,9-21,26-41,46-51,66-67,71-83,87-89,91H,7-8,22-25,42-45,52-59H2,1H3.

What are the key properties of [2-[2-[[6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?

[2-[2-[[6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate has a molecular weight of 1503.81 g/mol, XLogP of 14.98, 33 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 85279624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).