20-(3,5-dimethoxyphenyl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

C30H34O8 — CID 163084402

About 20-(3,5-dimethoxyphenyl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

20-(3,5-dimethoxyphenyl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 163084402) has the molecular formula C30H34O8 and a molecular weight of 522.59 g/mol. Its IUPAC name is 20-(3,5-dimethoxyphenyl)-22-methoxy-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: 20-(3,5-dimethoxyphenyl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• PubChem CID: 163084402
• Molecular Formula: C30H34O8
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.23
• IUPAC Name: 20-(3,5-dimethoxyphenyl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• SMILES: COc1cc(OC)cc(C2CC(=O)Oc3cc4c(c(OC)c32)C(=O)OC(C)CCCC(=O)CCCC=C4)c1
• InChI: InChI=1S/C30H34O8/c1-18-9-8-12-21(31)11-7-5-6-10-19-15-25-28(29(36-4)27(19)30(33)37-18)24(17-26(32)38-25)20-13-22(34-2)16-23(14-20)35-3/h6,10,13-16,18,24H,5,7-9,11-12,17H2,1-4H3
• InChIKey: WWDYCOGKPCWXLX-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	5.64
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 20-(3,5-dimethoxyphenyl)-22-methoxy-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 20-(3,5-dimethoxyphenyl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 163084402) is 20-(3,5-dimethoxyphenyl)-22-methoxy-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 20-(3,5-dimethoxyphenyl)-22-methoxy-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 20-(3,5-dimethoxyphenyl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is COc1cc(OC)cc(C2CC(=O)Oc3cc4c(c(OC)c32)C(=O)OC(C)CCCC(=O)CCCC=C4)c1.

What is the InChIKey of 20-(3,5-dimethoxyphenyl)-22-methoxy-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 WWDYCOGKPCWXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O8/c1-18-9-8-12-21(31)11-7-5-6-10-19-15-25-28(29(36-4)27(19)30(33)37-18)24(17-26(32)38-25)20-13-22(34-2)16-23(14-20)35-3/h6,10,13-16,18,24H,5,7-9,11-12,17H2,1-4H3.

What are the key properties of 20-(3,5-dimethoxyphenyl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

20-(3,5-dimethoxyphenyl)-22-methoxy-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 522.59 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(3,5-dimethoxyphenyl)-22-methoxy-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 163084402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).