(4S,12E)-20-(2,4-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 71754368

About (4S,12E)-20-(2,4-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

(4S,12E)-20-(2,4-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 71754368) has the molecular formula C30H34O8 and a molecular weight of 522.59 g/mol. Its IUPAC name is (4S,12E)-20-(2,4-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: (4S,12E)-20-(2,4-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: 71754368
• Molecular Formula: C30H34O8
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.23
• IUPAC Name: (4S,12E)-20-(2,4-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: COc1ccc(C2CC(=O)Oc3cc4c(c(OC)c32)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/4)c(OC)c1
• InChI: InChI=1S/C30H34O8/c1-18-9-8-12-20(31)11-7-5-6-10-19-15-25-28(29(36-4)27(19)30(33)37-18)23(17-26(32)38-25)22-14-13-21(34-2)16-24(22)35-3/h6,10,13-16,18,23H,5,7-9,11-12,17H2,1-4H3/b10-6+/t18-,23?/m0/s1
• InChIKey: ILRCZMXEFPNUNW-ILPQNYSUSA-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 (4S,12E)-20-(2,4-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 (4S,12E)-20-(2,4-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 71754368) is (4S,12E)-20-(2,4-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 (4S,12E)-20-(2,4-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 (4S,12E)-20-(2,4-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 COc1ccc(C2CC(=O)Oc3cc4c(c(OC)c32)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/4)c(OC)c1.

What is the InChIKey of (4S,12E)-20-(2,4-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 ILRCZMXEFPNUNW-ILPQNYSUSA-N. The full InChI is InChI=1S/C30H34O8/c1-18-9-8-12-20(31)11-7-5-6-10-19-15-25-28(29(36-4)27(19)30(33)37-18)23(17-26(32)38-25)22-14-13-21(34-2)16-24(22)35-3/h6,10,13-16,18,23H,5,7-9,11-12,17H2,1-4H3/b10-6+/t18-,23?/m0/s1.

What are the key properties of (4S,12E)-20-(2,4-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?

(4S,12E)-20-(2,4-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 (4S,12E)-20-(2,4-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 71754368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).