2-[[4-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-6-[2-hydroxy-5-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione

C59H75NO15 — CID 126730931

About 2-[[4-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-6-[2-hydroxy-5-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione

2-[[4-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-6-[2-hydroxy-5-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione (PubChem CID 126730931) has the molecular formula C59H75NO15 and a molecular weight of 1038.24 g/mol. Its IUPAC name is 2-[[4-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-6-[2-hydroxy-5-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-6-[2-hydroxy-5-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione
• PubChem CID: 126730931
• Molecular Formula: C59H75NO15
• Molecular Weight: 1038.24 g/mol
• Exact Mass: 1037.51
• IUPAC Name: 2-[[4-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-6-[2-hydroxy-5-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione
• SMILES: CCC1CC(CCCC2CC(CC(O)CCCC3CC(CCCC(O)CC4C[C@H](C)OC(c5ccccc5O)O4)OC(c4ccccc4O)O3)OC(CN3C(=O)c4ccccc4C3=O)O2)OC(c2ccccc2O)O1
• InChI: InChI=1S/C59H75NO15/c1-3-39-32-41(72-58(71-39)49-24-7-10-27-52(49)64)20-14-19-40-34-45(70-54(69-40)35-60-55(66)46-21-4-5-22-47(46)56(60)67)31-38(62)16-13-18-43-33-42(73-59(74-43)50-25-8-11-28-53(50)65)17-12-15-37(61)30-44-29-36(2)68-57(75-44)48-23-6-9-26-51(48)63/h4-11,21-28,36-45,54,57-59,61-65H,3,12-20,29-35H2,1-2H3/t36-,37?,38?,39?,40?,41?,42?,43?,44?,45?,54?,57?,58?,59?/m0/s1
• InChIKey: SHZFCANUYGBRNR-LQIWZEEBSA-N
• XLogP: 9.96
• TPSA: 212.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.24
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	5
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-[[4-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-6-[2-hydroxy-5-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[4-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-6-[2-hydroxy-5-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione (CID 126730931) is 2-[[4-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-6-[2-hydroxy-5-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[4-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-6-[2-hydroxy-5-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[4-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-6-[2-hydroxy-5-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione is CCC1CC(CCCC2CC(CC(O)CCCC3CC(CCCC(O)CC4C[C@H](C)OC(c5ccccc5O)O4)OC(c4ccccc4O)O3)OC(CN3C(=O)c4ccccc4C3=O)O2)OC(c2ccccc2O)O1.

What is the InChIKey of 2-[[4-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-6-[2-hydroxy-5-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione?

The InChIKey is SHZFCANUYGBRNR-LQIWZEEBSA-N. The full InChI is InChI=1S/C59H75NO15/c1-3-39-32-41(72-58(71-39)49-24-7-10-27-52(49)64)20-14-19-40-34-45(70-54(69-40)35-60-55(66)46-21-4-5-22-47(46)56(60)67)31-38(62)16-13-18-43-33-42(73-59(74-43)50-25-8-11-28-53(50)65)17-12-15-37(61)30-44-29-36(2)68-57(75-44)48-23-6-9-26-51(48)63/h4-11,21-28,36-45,54,57-59,61-65H,3,12-20,29-35H2,1-2H3/t36-,37?,38?,39?,40?,41?,42?,43?,44?,45?,54?,57?,58?,59?/m0/s1.

What are the key properties of 2-[[4-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-6-[2-hydroxy-5-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione?

2-[[4-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-6-[2-hydroxy-5-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 1038.24 g/mol, XLogP of 9.96, 22 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-6-[2-hydroxy-5-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 126730931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).