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

C27H28O7 — CID 96544883

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

(4S,12E,20R)-22-hydroxy-20-(4-hydroxyphenyl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 96544883) has the molecular formula C27H28O7 and a molecular weight of 464.51 g/mol. Its IUPAC name is (4S,12E,20R)-22-hydroxy-20-(4-hydroxyphenyl)-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,20R)-22-hydroxy-20-(4-hydroxyphenyl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• PubChem CID: 96544883
• Molecular Formula: C27H28O7
• Molecular Weight: 464.51 g/mol
• Exact Mass: 464.18
• IUPAC Name: (4S,12E,20R)-22-hydroxy-20-(4-hydroxyphenyl)-4-methyl-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](c1ccc(O)cc1)CC(=O)O3
• InChI: InChI=1S/C27H28O7/c1-16-6-5-9-19(28)8-4-2-3-7-18-14-22-25(26(31)24(18)27(32)33-16)21(15-23(30)34-22)17-10-12-20(29)13-11-17/h3,7,10-14,16,21,29,31H,2,4-6,8-9,15H2,1H3/b7-3+/t16-,21+/m0/s1
• InChIKey: JXQFZIFQZZUTOS-OPRQZIHKSA-N
• XLogP: 5.02
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.51
LogP ≤ 5	5.02
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 (4S,12E,20R)-22-hydroxy-20-(4-hydroxyphenyl)-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,20R)-22-hydroxy-20-(4-hydroxyphenyl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 96544883) is (4S,12E,20R)-22-hydroxy-20-(4-hydroxyphenyl)-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,20R)-22-hydroxy-20-(4-hydroxyphenyl)-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,20R)-22-hydroxy-20-(4-hydroxyphenyl)-4-methyl-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](c1ccc(O)cc1)CC(=O)O3.

What is the InChIKey of (4S,12E,20R)-22-hydroxy-20-(4-hydroxyphenyl)-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 JXQFZIFQZZUTOS-OPRQZIHKSA-N. The full InChI is InChI=1S/C27H28O7/c1-16-6-5-9-19(28)8-4-2-3-7-18-14-22-25(26(31)24(18)27(32)33-16)21(15-23(30)34-22)17-10-12-20(29)13-11-17/h3,7,10-14,16,21,29,31H,2,4-6,8-9,15H2,1H3/b7-3+/t16-,21+/m0/s1.

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

(4S,12E,20R)-22-hydroxy-20-(4-hydroxyphenyl)-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 464.51 g/mol, XLogP of 5.02, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12E,20R)-22-hydroxy-20-(4-hydroxyphenyl)-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 96544883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).