[4-[[[2-hydroxy-4-(4-hydroxybenzoyl)oxybutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate

C27H40O8Si2 — CID 123723857

About [4-[[[2-hydroxy-4-(4-hydroxybenzoyl)oxybutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate

[4-[[[2-hydroxy-4-(4-hydroxybenzoyl)oxybutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate (PubChem CID 123723857) has the molecular formula C27H40O8Si2 and a molecular weight of 548.78 g/mol. Its IUPAC name is [4-[[[2-hydroxy-4-(4-hydroxybenzoyl)oxybutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate.

Molecular Properties

• Compound Name: [4-[[[2-hydroxy-4-(4-hydroxybenzoyl)oxybutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate
• PubChem CID: 123723857
• Molecular Formula: C27H40O8Si2
• Molecular Weight: 548.78 g/mol
• Exact Mass: 548.23
• IUPAC Name: [4-[[[2-hydroxy-4-(4-hydroxybenzoyl)oxybutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate
• SMILES: CC(CCOC(=O)c1ccc(O)cc1)C[Si](C)(C)O[Si](C)(C)CC(O)CCOC(=O)c1ccc(O)cc1
• InChI: InChI=1S/C27H40O8Si2/c1-20(14-16-33-26(31)21-6-10-23(28)11-7-21)18-36(2,3)35-37(4,5)19-25(30)15-17-34-27(32)22-8-12-24(29)13-9-22/h6-13,20,25,28-30H,14-19H2,1-5H3
• InChIKey: QPEQJRKIMZTMQJ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.78
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-hydroxy-4-(4-hydroxybenzoyl)oxybutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate?

The IUPAC name of [4-[[[2-hydroxy-4-(4-hydroxybenzoyl)oxybutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate (CID 123723857) is [4-[[[2-hydroxy-4-(4-hydroxybenzoyl)oxybutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate.

What is the SMILES notation for [4-[[[2-hydroxy-4-(4-hydroxybenzoyl)oxybutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate?

The canonical SMILES for [4-[[[2-hydroxy-4-(4-hydroxybenzoyl)oxybutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate is CC(CCOC(=O)c1ccc(O)cc1)C[Si](C)(C)O[Si](C)(C)CC(O)CCOC(=O)c1ccc(O)cc1.

What is the InChIKey of [4-[[[2-hydroxy-4-(4-hydroxybenzoyl)oxybutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate?

The InChIKey is QPEQJRKIMZTMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O8Si2/c1-20(14-16-33-26(31)21-6-10-23(28)11-7-21)18-36(2,3)35-37(4,5)19-25(30)15-17-34-27(32)22-8-12-24(29)13-9-22/h6-13,20,25,28-30H,14-19H2,1-5H3.

What are the key properties of [4-[[[2-hydroxy-4-(4-hydroxybenzoyl)oxybutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate?

[4-[[[2-hydroxy-4-(4-hydroxybenzoyl)oxybutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate has a molecular weight of 548.78 g/mol, XLogP of 5.32, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[2-hydroxy-4-(4-hydroxybenzoyl)oxybutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate is sourced from PubChem (CID 123723857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).