22-methoxy-20-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

C37H40O8 — CID 163087232

About 22-methoxy-20-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

22-methoxy-20-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 163087232) has the molecular formula C37H40O8 and a molecular weight of 612.72 g/mol. Its IUPAC name is 22-methoxy-20-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione.

Molecular Properties

• Compound Name: 22-methoxy-20-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• PubChem CID: 163087232
• Molecular Formula: C37H40O8
• Molecular Weight: 612.72 g/mol
• Exact Mass: 612.27
• IUPAC Name: 22-methoxy-20-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• SMILES: COc1ccc(CCOc2ccc(C3CC(=O)Oc4cc5c(c(OC)c43)C(=O)OC(C)CCCC(=O)CCCC=C5)cc2)cc1
• InChI: InChI=1S/C37H40O8/c1-24-8-7-11-28(38)10-6-4-5-9-27-22-32-35(36(42-3)34(27)37(40)44-24)31(23-33(39)45-32)26-14-18-30(19-15-26)43-21-20-25-12-16-29(41-2)17-13-25/h5,9,12-19,22,24,31H,4,6-8,10-11,20-21,23H2,1-3H3
• InChIKey: LOATVDFDJZVZRM-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.72
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-methoxy-20-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

The IUPAC name of 22-methoxy-20-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 163087232) is 22-methoxy-20-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione.

What is the SMILES notation for 22-methoxy-20-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

The canonical SMILES for 22-methoxy-20-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is COc1ccc(CCOc2ccc(C3CC(=O)Oc4cc5c(c(OC)c43)C(=O)OC(C)CCCC(=O)CCCC=C5)cc2)cc1.

What is the InChIKey of 22-methoxy-20-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

The InChIKey is LOATVDFDJZVZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40O8/c1-24-8-7-11-28(38)10-6-4-5-9-27-22-32-35(36(42-3)34(27)37(40)44-24)31(23-33(39)45-32)26-14-18-30(19-15-26)43-21-20-25-12-16-29(41-2)17-13-25/h5,9,12-19,22,24,31H,4,6-8,10-11,20-21,23H2,1-3H3.

What are the key properties of 22-methoxy-20-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

22-methoxy-20-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione has a molecular weight of 612.72 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 22-methoxy-20-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is sourced from PubChem (CID 163087232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).