tert-butyl [6-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-formyl-3-methylsulfanylphenyl] carbonate;1-methoxybutane

C30H49BO7S — CID 144990808

About tert-butyl [6-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-formyl-3-methylsulfanylphenyl] carbonate;1-methoxybutane

tert-butyl [6-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-formyl-3-methylsulfanylphenyl] carbonate;1-methoxybutane (PubChem CID 144990808) has the molecular formula C30H49BO7S and a molecular weight of 564.59 g/mol. Its IUPAC name is tert-butyl [6-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-formyl-3-methylsulfanylphenyl] carbonate;1-methoxybutane.

Molecular Properties

• Compound Name: tert-butyl [6-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-formyl-3-methylsulfanylphenyl] carbonate;1-methoxybutane
• PubChem CID: 144990808
• Molecular Formula: C30H49BO7S
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.33
• IUPAC Name: tert-butyl [6-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-formyl-3-methylsulfanylphenyl] carbonate;1-methoxybutane
• SMILES: CCCCOC.CSc1ccc(CB2OC(C)C(C)(C3CC(C)C3(C)C)O2)c(OC(=O)OC(C)(C)C)c1C=O
• InChI: InChI=1S/C25H37BO6S.C5H12O/c1-15-12-20(24(15,6)7)25(8)16(2)31-26(32-25)13-17-10-11-19(33-9)18(14-27)21(17)29-22(28)30-23(3,4)5;1-3-4-5-6-2/h10-11,14-16,20H,12-13H2,1-9H3;3-5H2,1-2H3
• InChIKey: DGWJADMGOJJRTD-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 80.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [6-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-formyl-3-methylsulfanylphenyl] carbonate;1-methoxybutane?

The IUPAC name of tert-butyl [6-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-formyl-3-methylsulfanylphenyl] carbonate;1-methoxybutane (CID 144990808) is tert-butyl [6-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-formyl-3-methylsulfanylphenyl] carbonate;1-methoxybutane.

What is the SMILES notation for tert-butyl [6-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-formyl-3-methylsulfanylphenyl] carbonate;1-methoxybutane?

The canonical SMILES for tert-butyl [6-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-formyl-3-methylsulfanylphenyl] carbonate;1-methoxybutane is CCCCOC.CSc1ccc(CB2OC(C)C(C)(C3CC(C)C3(C)C)O2)c(OC(=O)OC(C)(C)C)c1C=O.

What is the InChIKey of tert-butyl [6-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-formyl-3-methylsulfanylphenyl] carbonate;1-methoxybutane?

The InChIKey is DGWJADMGOJJRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37BO6S.C5H12O/c1-15-12-20(24(15,6)7)25(8)16(2)31-26(32-25)13-17-10-11-19(33-9)18(14-27)21(17)29-22(28)30-23(3,4)5;1-3-4-5-6-2/h10-11,14-16,20H,12-13H2,1-9H3;3-5H2,1-2H3.

What are the key properties of tert-butyl [6-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-formyl-3-methylsulfanylphenyl] carbonate;1-methoxybutane?

tert-butyl [6-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-formyl-3-methylsulfanylphenyl] carbonate;1-methoxybutane has a molecular weight of 564.59 g/mol, XLogP of 7.41, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [6-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-formyl-3-methylsulfanylphenyl] carbonate;1-methoxybutane is sourced from PubChem (CID 144990808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).