(4R,12E,20S)-22-hydroxy-4-methyl-20-thiophen-3-yl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

C25H26O6S — CID 96544612

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

(4R,12E,20S)-22-hydroxy-4-methyl-20-thiophen-3-yl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 96544612) has the molecular formula C25H26O6S and a molecular weight of 454.54 g/mol. Its IUPAC name is (4R,12E,20S)-22-hydroxy-4-methyl-20-thiophen-3-yl-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,12E,20S)-22-hydroxy-4-methyl-20-thiophen-3-yl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• PubChem CID: 96544612
• Molecular Formula: C25H26O6S
• Molecular Weight: 454.54 g/mol
• Exact Mass: 454.15
• IUPAC Name: (4R,12E,20S)-22-hydroxy-4-methyl-20-thiophen-3-yl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• SMILES: C[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccsc1)CC(=O)O3
• InChI: InChI=1S/C25H26O6S/c1-15-6-5-9-18(26)8-4-2-3-7-16-12-20-23(24(28)22(16)25(29)30-15)19(13-21(27)31-20)17-10-11-32-14-17/h3,7,10-12,14-15,19,28H,2,4-6,8-9,13H2,1H3/b7-3+/t15-,19-/m1/s1
• InChIKey: XRHQUVWGGSCSKX-ASEPJHSNSA-N
• XLogP: 5.38
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.54
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
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 (4R,12E,20S)-22-hydroxy-4-methyl-20-thiophen-3-yl-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,12E,20S)-22-hydroxy-4-methyl-20-thiophen-3-yl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 96544612) is (4R,12E,20S)-22-hydroxy-4-methyl-20-thiophen-3-yl-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,12E,20S)-22-hydroxy-4-methyl-20-thiophen-3-yl-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,12E,20S)-22-hydroxy-4-methyl-20-thiophen-3-yl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is C[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccsc1)CC(=O)O3.

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

The InChIKey is XRHQUVWGGSCSKX-ASEPJHSNSA-N. The full InChI is InChI=1S/C25H26O6S/c1-15-6-5-9-18(26)8-4-2-3-7-16-12-20-23(24(28)22(16)25(29)30-15)19(13-21(27)31-20)17-10-11-32-14-17/h3,7,10-12,14-15,19,28H,2,4-6,8-9,13H2,1H3/b7-3+/t15-,19-/m1/s1.

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

(4R,12E,20S)-22-hydroxy-4-methyl-20-thiophen-3-yl-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 454.54 g/mol, XLogP of 5.38, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,12E,20S)-22-hydroxy-4-methyl-20-thiophen-3-yl-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 96544612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).