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

C31H36O9 — CID 71753856

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

(4S,12E)-22-methoxy-4-methyl-20-(3,4,5-trimethoxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 71753856) has the molecular formula C31H36O9 and a molecular weight of 552.62 g/mol. Its IUPAC name is (4S,12E)-22-methoxy-4-methyl-20-(3,4,5-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: (4S,12E)-22-methoxy-4-methyl-20-(3,4,5-trimethoxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• PubChem CID: 71753856
• Molecular Formula: C31H36O9
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.24
• IUPAC Name: (4S,12E)-22-methoxy-4-methyl-20-(3,4,5-trimethoxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• SMILES: COc1cc(C2CC(=O)Oc3cc4c(c(OC)c32)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/4)cc(OC)c1OC
• InChI: InChI=1S/C31H36O9/c1-18-10-9-13-21(32)12-8-6-7-11-19-14-23-28(30(38-5)27(19)31(34)39-18)22(17-26(33)40-23)20-15-24(35-2)29(37-4)25(16-20)36-3/h7,11,14-16,18,22H,6,8-10,12-13,17H2,1-5H3/b11-7+/t18-,22?/m0/s1
• InChIKey: QHYMPLXPJUYIPS-GPTYSRPSSA-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 (4S,12E)-22-methoxy-4-methyl-20-(3,4,5-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 (4S,12E)-22-methoxy-4-methyl-20-(3,4,5-trimethoxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 71753856) is (4S,12E)-22-methoxy-4-methyl-20-(3,4,5-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 (4S,12E)-22-methoxy-4-methyl-20-(3,4,5-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 (4S,12E)-22-methoxy-4-methyl-20-(3,4,5-trimethoxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is COc1cc(C2CC(=O)Oc3cc4c(c(OC)c32)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/4)cc(OC)c1OC.

What is the InChIKey of (4S,12E)-22-methoxy-4-methyl-20-(3,4,5-trimethoxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

The InChIKey is QHYMPLXPJUYIPS-GPTYSRPSSA-N. The full InChI is InChI=1S/C31H36O9/c1-18-10-9-13-21(32)12-8-6-7-11-19-14-23-28(30(38-5)27(19)31(34)39-18)22(17-26(33)40-23)20-15-24(35-2)29(37-4)25(16-20)36-3/h7,11,14-16,18,22H,6,8-10,12-13,17H2,1-5H3/b11-7+/t18-,22?/m0/s1.

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

(4S,12E)-22-methoxy-4-methyl-20-(3,4,5-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 (4S,12E)-22-methoxy-4-methyl-20-(3,4,5-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 71753856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).