[5-acetyloxy-6-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C66H71NO24 — CID 172642764

About [5-acetyloxy-6-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[5-acetyloxy-6-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 172642764) has the molecular formula C66H71NO24 and a molecular weight of 1262.28 g/mol. Its IUPAC name is [5-acetyloxy-6-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetyloxy-6-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 172642764
• Molecular Formula: C66H71NO24
• Molecular Weight: 1262.28 g/mol
• Exact Mass: 1261.44
• IUPAC Name: [5-acetyloxy-6-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: COc1ccc(OC2OC(COCc3ccccc3)C(OC3OC(COC(C)=O)C(OCc4ccccc4)C(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)C3OC(C)=O)C(OCc3ccccc3)C2N2C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C66H71NO24/c1-37(68)78-35-51-54(80-32-44-21-13-9-14-22-44)58(91-66-61(85-42(6)73)59(83-40(4)71)56(82-39(3)70)52(89-66)36-79-38(2)69)60(84-41(5)72)65(88-51)90-55-50(34-77-31-43-19-11-8-12-20-43)87-64(86-47-29-27-46(76-7)28-30-47)53(57(55)81-33-45-23-15-10-16-24-45)67-62(74)48-25-17-18-26-49(48)63(67)75/h8-30,50-61,64-66H,31-36H2,1-7H3
• InChIKey: YDAYLJKRHVYIER-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 287.48 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1262.28
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-6-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [5-acetyloxy-6-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 172642764) is [5-acetyloxy-6-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetyloxy-6-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetyloxy-6-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is COc1ccc(OC2OC(COCc3ccccc3)C(OC3OC(COC(C)=O)C(OCc4ccccc4)C(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)C3OC(C)=O)C(OCc3ccccc3)C2N2C(=O)c3ccccc3C2=O)cc1.

What is the InChIKey of [5-acetyloxy-6-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is YDAYLJKRHVYIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H71NO24/c1-37(68)78-35-51-54(80-32-44-21-13-9-14-22-44)58(91-66-61(85-42(6)73)59(83-40(4)71)56(82-39(3)70)52(89-66)36-79-38(2)69)60(84-41(5)72)65(88-51)90-55-50(34-77-31-43-19-11-8-12-20-43)87-64(86-47-29-27-46(76-7)28-30-47)53(57(55)81-33-45-23-15-10-16-24-45)67-62(74)48-25-17-18-26-49(48)63(67)75/h8-30,50-61,64-66H,31-36H2,1-7H3.

What are the key properties of [5-acetyloxy-6-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

[5-acetyloxy-6-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1262.28 g/mol, XLogP of 5.92, 26 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetyloxy-6-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 172642764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).