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

C31H36O9 — CID 96544300

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

(4R,20R)-22-methoxy-4-methyl-20-(2,3,4-trimethoxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 96544300) has the molecular formula C31H36O9 and a molecular weight of 552.62 g/mol. Its IUPAC name is (4R,20R)-22-methoxy-4-methyl-20-(2,3,4-trimethoxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione.

Molecular Properties

• Compound Name: (4R,20R)-22-methoxy-4-methyl-20-(2,3,4-trimethoxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• PubChem CID: 96544300
• Molecular Formula: C31H36O9
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.24
• IUPAC Name: (4R,20R)-22-methoxy-4-methyl-20-(2,3,4-trimethoxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• SMILES: COc1ccc([C@H]2CC(=O)Oc3cc4c(c(OC)c32)C(=O)O[C@H](C)CCCC(=O)CCCC=C4)c(OC)c1OC
• InChI: InChI=1S/C31H36O9/c1-18-10-9-13-20(32)12-8-6-7-11-19-16-24-27(30(38-5)26(19)31(34)39-18)22(17-25(33)40-24)21-14-15-23(35-2)29(37-4)28(21)36-3/h7,11,14-16,18,22H,6,8-10,12-13,17H2,1-5H3/t18-,22-/m1/s1
• InChIKey: NYQVJYMQTWOVDD-XMSQKQJNSA-N
• XLogP: 5.64
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,20R)-22-methoxy-4-methyl-20-(2,3,4-trimethoxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 96544300) is (4R,20R)-22-methoxy-4-methyl-20-(2,3,4-trimethoxyphenyl)-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 (4R,20R)-22-methoxy-4-methyl-20-(2,3,4-trimethoxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

The canonical SMILES for (4R,20R)-22-methoxy-4-methyl-20-(2,3,4-trimethoxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is COc1ccc([C@H]2CC(=O)Oc3cc4c(c(OC)c32)C(=O)O[C@H](C)CCCC(=O)CCCC=C4)c(OC)c1OC.

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

The InChIKey is NYQVJYMQTWOVDD-XMSQKQJNSA-N. The full InChI is InChI=1S/C31H36O9/c1-18-10-9-13-20(32)12-8-6-7-11-19-16-24-27(30(38-5)26(19)31(34)39-18)22(17-25(33)40-24)21-14-15-23(35-2)29(37-4)28(21)36-3/h7,11,14-16,18,22H,6,8-10,12-13,17H2,1-5H3/t18-,22-/m1/s1.

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

(4R,20R)-22-methoxy-4-methyl-20-(2,3,4-trimethoxyphenyl)-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 552.62 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,20R)-22-methoxy-4-methyl-20-(2,3,4-trimethoxyphenyl)-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 96544300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).