2-[2-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione

C64H60N2O15 — CID 172642756

About 2-[2-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione

2-[2-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (PubChem CID 172642756) has the molecular formula C64H60N2O15 and a molecular weight of 1097.18 g/mol. Its IUPAC name is 2-[2-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
• PubChem CID: 172642756
• Molecular Formula: C64H60N2O15
• Molecular Weight: 1097.18 g/mol
• Exact Mass: 1096.40
• IUPAC Name: 2-[2-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
• SMILES: COc1ccc(COCC2OC(Oc3ccc(OC)cc3)C(N3C(=O)c4ccccc4C3=O)C(OCc3ccccc3)C2OC2OC(COCc3ccccc3)C(O)C(OCc3ccccc3)C2N2C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C64H60N2O15/c1-72-44-28-26-43(27-29-44)35-75-39-52-56(58(77-37-42-20-10-5-11-21-42)54(63(80-52)78-46-32-30-45(73-2)31-33-46)66-61(70)49-24-14-15-25-50(49)62(66)71)81-64-53(65-59(68)47-22-12-13-23-48(47)60(65)69)57(76-36-41-18-8-4-9-19-41)55(67)51(79-64)38-74-34-40-16-6-3-7-17-40/h3-33,51-58,63-64,67H,34-39H2,1-2H3
• InChIKey: XTLWSWHDXJTXNN-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 187.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.18
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (CID 172642756) is 2-[2-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is COc1ccc(COCC2OC(Oc3ccc(OC)cc3)C(N3C(=O)c4ccccc4C3=O)C(OCc3ccccc3)C2OC2OC(COCc3ccccc3)C(O)C(OCc3ccccc3)C2N2C(=O)c3ccccc3C2=O)cc1.

What is the InChIKey of 2-[2-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?

The InChIKey is XTLWSWHDXJTXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H60N2O15/c1-72-44-28-26-43(27-29-44)35-75-39-52-56(58(77-37-42-20-10-5-11-21-42)54(63(80-52)78-46-32-30-45(73-2)31-33-46)66-61(70)49-24-14-15-25-50(49)62(66)71)81-64-53(65-59(68)47-22-12-13-23-48(47)60(65)69)57(76-36-41-18-8-4-9-19-41)55(67)51(79-64)38-74-34-40-16-6-3-7-17-40/h3-33,51-58,63-64,67H,34-39H2,1-2H3.

What are the key properties of 2-[2-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?

2-[2-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione has a molecular weight of 1097.18 g/mol, XLogP of 8.21, 22 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 172642756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).