4-[(4R,20R)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoic acid

C28H28O8 — CID 163087090

About 4-[(4R,20R)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoic acid

4-[(4R,20R)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoic acid (PubChem CID 163087090) has the molecular formula C28H28O8 and a molecular weight of 492.52 g/mol. Its IUPAC name is 4-[(4R,20R)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(4R,20R)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoic acid
• PubChem CID: 163087090
• Molecular Formula: C28H28O8
• Molecular Weight: 492.52 g/mol
• Exact Mass: 492.18
• IUPAC Name: 4-[(4R,20R)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoic acid
• SMILES: C[C@@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccc(C(=O)O)cc1)CC(=O)O3
• InChI: InChI=1S/C28H28O8/c1-16-6-5-9-20(29)8-4-2-3-7-19-14-22-25(26(31)24(19)28(34)35-16)21(15-23(30)36-22)17-10-12-18(13-11-17)27(32)33/h3,7,10-14,16,21,31H,2,4-6,8-9,15H2,1H3,(H,32,33)/t16-,21-/m1/s1
• InChIKey: PXLRZTWYETUUBN-IIBYNOLFSA-N
• XLogP: 5.01
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.52
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
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 4-[(4R,20R)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoic acid?

The IUPAC name of 4-[(4R,20R)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoic acid (CID 163087090) is 4-[(4R,20R)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoic acid.

What is the SMILES notation for 4-[(4R,20R)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoic acid?

The canonical SMILES for 4-[(4R,20R)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoic acid is C[C@@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccc(C(=O)O)cc1)CC(=O)O3.

What is the InChIKey of 4-[(4R,20R)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoic acid?

The InChIKey is PXLRZTWYETUUBN-IIBYNOLFSA-N. The full InChI is InChI=1S/C28H28O8/c1-16-6-5-9-20(29)8-4-2-3-7-19-14-22-25(26(31)24(19)28(34)35-16)21(15-23(30)36-22)17-10-12-18(13-11-17)27(32)33/h3,7,10-14,16,21,31H,2,4-6,8-9,15H2,1H3,(H,32,33)/t16-,21-/m1/s1.

What are the key properties of 4-[(4R,20R)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoic acid?

4-[(4R,20R)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoic acid has a molecular weight of 492.52 g/mol, XLogP of 5.01, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,20R)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoic acid is sourced from PubChem (CID 163087090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).