[3-[5-benzoyloxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-(4-oxopentanoyloxy)-5-phenylmethoxy-6-[(2R,5S)-2,5,6-tribenzoyloxy-4-methylhexan-3-yl]oxyoxan-2-yl]methyl benzoate

C87H86O21 — CID 156559282

About [3-[5-benzoyloxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-(4-oxopentanoyloxy)-5-phenylmethoxy-6-[(2R,5S)-2,5,6-tribenzoyloxy-4-methylhexan-3-yl]oxyoxan-2-yl]methyl benzoate

[3-[5-benzoyloxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-(4-oxopentanoyloxy)-5-phenylmethoxy-6-[(2R,5S)-2,5,6-tribenzoyloxy-4-methylhexan-3-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 156559282) has the molecular formula C87H86O21 and a molecular weight of 1467.62 g/mol. Its IUPAC name is [3-[5-benzoyloxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-(4-oxopentanoyloxy)-5-phenylmethoxy-6-[(2R,5S)-2,5,6-tribenzoyloxy-4-methylhexan-3-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [3-[5-benzoyloxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-(4-oxopentanoyloxy)-5-phenylmethoxy-6-[(2R,5S)-2,5,6-tribenzoyloxy-4-methylhexan-3-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 156559282
• Molecular Formula: C87H86O21
• Molecular Weight: 1467.62 g/mol
• Exact Mass: 1466.57
• IUPAC Name: [3-[5-benzoyloxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-(4-oxopentanoyloxy)-5-phenylmethoxy-6-[(2R,5S)-2,5,6-tribenzoyloxy-4-methylhexan-3-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: CC(=O)CCC(=O)OC1C(OC2OC(COCc3ccccc3)C(OC(=O)c3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C(COC(=O)c2ccccc2)OC(OC(C(C)[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@@H](C)OC(=O)c2ccccc2)C1OCc1ccccc1
• InChI: InChI=1S/C87H86O21/c1-58(88)49-50-73(89)105-78-76(108-86-79(97-53-63-35-17-6-18-36-63)77(96-52-62-33-15-5-16-34-62)75(106-85(94)69-47-29-12-30-48-69)71(103-86)55-95-51-61-31-13-4-14-32-61)72(57-100-82(91)66-41-23-9-24-42-66)104-87(80(78)98-54-64-37-19-7-20-38-64)107-74(60(3)101-83(92)67-43-25-10-26-44-67)59(2)70(102-84(93)68-45-27-11-28-46-68)56-99-81(90)65-39-21-8-22-40-65/h4-48,59-60,70-72,74-80,86-87H,49-57H2,1-3H3/t59?,60-,70-,71?,72?,74?,75?,76?,77?,78?,79?,80?,86?,87?/m1/s1
• InChIKey: QDTLAAJTOILSLE-XEWWOYJMSA-N
• XLogP: 13.51
• TPSA: 248.71 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1467.62
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-benzoyloxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-(4-oxopentanoyloxy)-5-phenylmethoxy-6-[(2R,5S)-2,5,6-tribenzoyloxy-4-methylhexan-3-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [3-[5-benzoyloxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-(4-oxopentanoyloxy)-5-phenylmethoxy-6-[(2R,5S)-2,5,6-tribenzoyloxy-4-methylhexan-3-yl]oxyoxan-2-yl]methyl benzoate (CID 156559282) is [3-[5-benzoyloxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-(4-oxopentanoyloxy)-5-phenylmethoxy-6-[(2R,5S)-2,5,6-tribenzoyloxy-4-methylhexan-3-yl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [3-[5-benzoyloxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-(4-oxopentanoyloxy)-5-phenylmethoxy-6-[(2R,5S)-2,5,6-tribenzoyloxy-4-methylhexan-3-yl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [3-[5-benzoyloxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-(4-oxopentanoyloxy)-5-phenylmethoxy-6-[(2R,5S)-2,5,6-tribenzoyloxy-4-methylhexan-3-yl]oxyoxan-2-yl]methyl benzoate is CC(=O)CCC(=O)OC1C(OC2OC(COCc3ccccc3)C(OC(=O)c3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C(COC(=O)c2ccccc2)OC(OC(C(C)[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@@H](C)OC(=O)c2ccccc2)C1OCc1ccccc1.

What is the InChIKey of [3-[5-benzoyloxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-(4-oxopentanoyloxy)-5-phenylmethoxy-6-[(2R,5S)-2,5,6-tribenzoyloxy-4-methylhexan-3-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is QDTLAAJTOILSLE-XEWWOYJMSA-N. The full InChI is InChI=1S/C87H86O21/c1-58(88)49-50-73(89)105-78-76(108-86-79(97-53-63-35-17-6-18-36-63)77(96-52-62-33-15-5-16-34-62)75(106-85(94)69-47-29-12-30-48-69)71(103-86)55-95-51-61-31-13-4-14-32-61)72(57-100-82(91)66-41-23-9-24-42-66)104-87(80(78)98-54-64-37-19-7-20-38-64)107-74(60(3)101-83(92)67-43-25-10-26-44-67)59(2)70(102-84(93)68-45-27-11-28-46-68)56-99-81(90)65-39-21-8-22-40-65/h4-48,59-60,70-72,74-80,86-87H,49-57H2,1-3H3/t59?,60-,70-,71?,72?,74?,75?,76?,77?,78?,79?,80?,86?,87?/m1/s1.

What are the key properties of [3-[5-benzoyloxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-(4-oxopentanoyloxy)-5-phenylmethoxy-6-[(2R,5S)-2,5,6-tribenzoyloxy-4-methylhexan-3-yl]oxyoxan-2-yl]methyl benzoate?

[3-[5-benzoyloxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-(4-oxopentanoyloxy)-5-phenylmethoxy-6-[(2R,5S)-2,5,6-tribenzoyloxy-4-methylhexan-3-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 1467.62 g/mol, XLogP of 13.51, 36 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-benzoyloxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-(4-oxopentanoyloxy)-5-phenylmethoxy-6-[(2R,5S)-2,5,6-tribenzoyloxy-4-methylhexan-3-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 156559282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).