4-O-[9-(2,4-dimethoxyphenyl)-6-(7,7-dimethyl-6-oxooctanoyl)oxy-9H-xanthen-3-yl] 1-O-(2-methoxyethyl) butanedioate

C38H44O11 — CID 134240645

About 4-O-[9-(2,4-dimethoxyphenyl)-6-(7,7-dimethyl-6-oxooctanoyl)oxy-9H-xanthen-3-yl] 1-O-(2-methoxyethyl) butanedioate

4-O-[9-(2,4-dimethoxyphenyl)-6-(7,7-dimethyl-6-oxooctanoyl)oxy-9H-xanthen-3-yl] 1-O-(2-methoxyethyl) butanedioate (PubChem CID 134240645) has the molecular formula C38H44O11 and a molecular weight of 676.76 g/mol. Its IUPAC name is 4-O-[9-(2,4-dimethoxyphenyl)-6-(7,7-dimethyl-6-oxooctanoyl)oxy-9H-xanthen-3-yl] 1-O-(2-methoxyethyl) butanedioate.

Molecular Properties

• Compound Name: 4-O-[9-(2,4-dimethoxyphenyl)-6-(7,7-dimethyl-6-oxooctanoyl)oxy-9H-xanthen-3-yl] 1-O-(2-methoxyethyl) butanedioate
• PubChem CID: 134240645
• Molecular Formula: C38H44O11
• Molecular Weight: 676.76 g/mol
• Exact Mass: 676.29
• IUPAC Name: 4-O-[9-(2,4-dimethoxyphenyl)-6-(7,7-dimethyl-6-oxooctanoyl)oxy-9H-xanthen-3-yl] 1-O-(2-methoxyethyl) butanedioate
• SMILES: COCCOC(=O)CCC(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)CCCCC(=O)C(C)(C)C)ccc1C2c1ccc(OC)cc1OC
• InChI: InChI=1S/C38H44O11/c1-38(2,3)33(39)9-7-8-10-35(41)47-25-12-15-28-31(22-25)49-32-23-26(48-36(42)18-17-34(40)46-20-19-43-4)13-16-29(32)37(28)27-14-11-24(44-5)21-30(27)45-6/h11-16,21-23,37H,7-10,17-20H2,1-6H3
• InChIKey: SCQBHTFZDAEHKS-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.76
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[9-(2,4-dimethoxyphenyl)-6-(7,7-dimethyl-6-oxooctanoyl)oxy-9H-xanthen-3-yl] 1-O-(2-methoxyethyl) butanedioate?

The IUPAC name of 4-O-[9-(2,4-dimethoxyphenyl)-6-(7,7-dimethyl-6-oxooctanoyl)oxy-9H-xanthen-3-yl] 1-O-(2-methoxyethyl) butanedioate (CID 134240645) is 4-O-[9-(2,4-dimethoxyphenyl)-6-(7,7-dimethyl-6-oxooctanoyl)oxy-9H-xanthen-3-yl] 1-O-(2-methoxyethyl) butanedioate.

What is the SMILES notation for 4-O-[9-(2,4-dimethoxyphenyl)-6-(7,7-dimethyl-6-oxooctanoyl)oxy-9H-xanthen-3-yl] 1-O-(2-methoxyethyl) butanedioate?

The canonical SMILES for 4-O-[9-(2,4-dimethoxyphenyl)-6-(7,7-dimethyl-6-oxooctanoyl)oxy-9H-xanthen-3-yl] 1-O-(2-methoxyethyl) butanedioate is COCCOC(=O)CCC(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)CCCCC(=O)C(C)(C)C)ccc1C2c1ccc(OC)cc1OC.

What is the InChIKey of 4-O-[9-(2,4-dimethoxyphenyl)-6-(7,7-dimethyl-6-oxooctanoyl)oxy-9H-xanthen-3-yl] 1-O-(2-methoxyethyl) butanedioate?

The InChIKey is SCQBHTFZDAEHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44O11/c1-38(2,3)33(39)9-7-8-10-35(41)47-25-12-15-28-31(22-25)49-32-23-26(48-36(42)18-17-34(40)46-20-19-43-4)13-16-29(32)37(28)27-14-11-24(44-5)21-30(27)45-6/h11-16,21-23,37H,7-10,17-20H2,1-6H3.

What are the key properties of 4-O-[9-(2,4-dimethoxyphenyl)-6-(7,7-dimethyl-6-oxooctanoyl)oxy-9H-xanthen-3-yl] 1-O-(2-methoxyethyl) butanedioate?

4-O-[9-(2,4-dimethoxyphenyl)-6-(7,7-dimethyl-6-oxooctanoyl)oxy-9H-xanthen-3-yl] 1-O-(2-methoxyethyl) butanedioate has a molecular weight of 676.76 g/mol, XLogP of 6.95, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[9-(2,4-dimethoxyphenyl)-6-(7,7-dimethyl-6-oxooctanoyl)oxy-9H-xanthen-3-yl] 1-O-(2-methoxyethyl) butanedioate is sourced from PubChem (CID 134240645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).