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

C25H37BO6S — CID 144990809

IUPACtert-butyl [6-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-formyl-3-methylsulfanylphenyl] carbonate
SMILESCSc1ccc(CB2OC(C)C(C)(C3CC(C)C3(C)C)O2)c(OC(=O)OC(C)(C)C)c1C=O
InChIInChI=1S/C25H37BO6S/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/h10-11,14-16,20H,12-13H2,1-9H3
InChIKeyBHBDQZPQTZUBDQ-UHFFFAOYSA-N
MW476.44 g/mol
LogP5.98
Rot. Bonds6

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

tert-butyl [6-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-formyl-3-methylsulfanylphenyl] carbonate (PubChem CID 144990809) has the molecular formula C25H37BO6S and a molecular weight of 476.44 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.

Molecular Properties

Compound Nametert-butyl [6-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-formyl-3-methylsulfanylphenyl] carbonate
PubChem CID144990809
Molecular FormulaC25H37BO6S
Molecular Weight476.44 g/mol
Exact Mass476.24
IUPAC Nametert-butyl [6-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-formyl-3-methylsulfanylphenyl] carbonate
SMILESCSc1ccc(CB2OC(C)C(C)(C3CC(C)C3(C)C)O2)c(OC(=O)OC(C)(C)C)c1C=O
InChIInChI=1S/C25H37BO6S/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/h10-11,14-16,20H,12-13H2,1-9H3
InChIKeyBHBDQZPQTZUBDQ-UHFFFAOYSA-N
XLogP5.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.44
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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?
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 (CID 144990809) is tert-butyl [6-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-formyl-3-methylsulfanylphenyl] carbonate.
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?
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 is 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?
The InChIKey is BHBDQZPQTZUBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37BO6S/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/h10-11,14-16,20H,12-13H2,1-9H3.
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?
tert-butyl [6-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-formyl-3-methylsulfanylphenyl] carbonate has a molecular weight of 476.44 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 144990809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).