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

C31H36O7 — CID 163086828

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

22-methoxy-4-methyl-20-(4-propan-2-yloxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 163086828) has the molecular formula C31H36O7 and a molecular weight of 520.62 g/mol. Its IUPAC name is 22-methoxy-4-methyl-20-(4-propan-2-yloxyphenyl)-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-4-methyl-20-(4-propan-2-yloxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• PubChem CID: 163086828
• Molecular Formula: C31H36O7
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.25
• IUPAC Name: 22-methoxy-4-methyl-20-(4-propan-2-yloxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• SMILES: COc1c2c(cc3c1C(c1ccc(OC(C)C)cc1)CC(=O)O3)C=CCCCC(=O)CCCC(C)OC2=O
• InChI: InChI=1S/C31H36O7/c1-19(2)36-24-15-13-21(14-16-24)25-18-27(33)38-26-17-22-10-6-5-7-11-23(32)12-8-9-20(3)37-31(34)28(22)30(35-4)29(25)26/h6,10,13-17,19-20,25H,5,7-9,11-12,18H2,1-4H3
• InChIKey: MLVUAYINBSEVTC-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-methoxy-4-methyl-20-(4-propan-2-yloxyphenyl)-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-4-methyl-20-(4-propan-2-yloxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 163086828) is 22-methoxy-4-methyl-20-(4-propan-2-yloxyphenyl)-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-4-methyl-20-(4-propan-2-yloxyphenyl)-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-4-methyl-20-(4-propan-2-yloxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is COc1c2c(cc3c1C(c1ccc(OC(C)C)cc1)CC(=O)O3)C=CCCCC(=O)CCCC(C)OC2=O.

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

The InChIKey is MLVUAYINBSEVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O7/c1-19(2)36-24-15-13-21(14-16-24)25-18-27(33)38-26-17-22-10-6-5-7-11-23(32)12-8-9-20(3)37-31(34)28(22)30(35-4)29(25)26/h6,10,13-17,19-20,25H,5,7-9,11-12,18H2,1-4H3.

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

22-methoxy-4-methyl-20-(4-propan-2-yloxyphenyl)-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 520.62 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 22-methoxy-4-methyl-20-(4-propan-2-yloxyphenyl)-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 163086828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).