(12E)-22-hydroxy-4-methyl-20-quinolin-6-yl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

C30H29NO6 — CID 71753892

About (12E)-22-hydroxy-4-methyl-20-quinolin-6-yl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

(12E)-22-hydroxy-4-methyl-20-quinolin-6-yl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 71753892) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is (12E)-22-hydroxy-4-methyl-20-quinolin-6-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: (12E)-22-hydroxy-4-methyl-20-quinolin-6-yl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• PubChem CID: 71753892
• Molecular Formula: C30H29NO6
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.20
• IUPAC Name: (12E)-22-hydroxy-4-methyl-20-quinolin-6-yl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• SMILES: CC1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)C(c1ccc2ncccc2c1)CC(=O)O3
• InChI: InChI=1S/C30H29NO6/c1-18-7-5-11-22(32)10-4-2-3-8-21-16-25-28(29(34)27(21)30(35)36-18)23(17-26(33)37-25)19-12-13-24-20(15-19)9-6-14-31-24/h3,6,8-9,12-16,18,23,34H,2,4-5,7,10-11,17H2,1H3/b8-3+
• InChIKey: ANCJBVFGWXAAGZ-FPYGCLRLSA-N
• XLogP: 5.86
• TPSA: 102.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	5.86
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 (12E)-22-hydroxy-4-methyl-20-quinolin-6-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 (12E)-22-hydroxy-4-methyl-20-quinolin-6-yl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 71753892) is (12E)-22-hydroxy-4-methyl-20-quinolin-6-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 (12E)-22-hydroxy-4-methyl-20-quinolin-6-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 (12E)-22-hydroxy-4-methyl-20-quinolin-6-yl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is CC1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)C(c1ccc2ncccc2c1)CC(=O)O3.

What is the InChIKey of (12E)-22-hydroxy-4-methyl-20-quinolin-6-yl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

The InChIKey is ANCJBVFGWXAAGZ-FPYGCLRLSA-N. The full InChI is InChI=1S/C30H29NO6/c1-18-7-5-11-22(32)10-4-2-3-8-21-16-25-28(29(34)27(21)30(35)36-18)23(17-26(33)37-25)19-12-13-24-20(15-19)9-6-14-31-24/h3,6,8-9,12-16,18,23,34H,2,4-5,7,10-11,17H2,1H3/b8-3+.

What are the key properties of (12E)-22-hydroxy-4-methyl-20-quinolin-6-yl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

(12E)-22-hydroxy-4-methyl-20-quinolin-6-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 499.56 g/mol, XLogP of 5.86, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (12E)-22-hydroxy-4-methyl-20-quinolin-6-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 71753892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).