butyl 3-[2-[5-ethyl-4-methyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate

C31H49BO7S — CID 144663818

IUPACbutyl 3-[2-[5-ethyl-4-methyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate
SMILESCCCCOC(=O)c1c(SC)ccc(CCB2OC(CC)C(C)(C3CC(C)C3(C)C)O2)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C31H49BO7S/c1-11-13-18-35-27(33)25-22(40-10)15-14-21(26(25)36-28(34)37-29(4,5)6)16-17-32-38-24(12-2)31(9,39-32)23-19-20(3)30(23,7)8/h14-15,20,23-24H,11-13,16-19H2,1-10H3
InChIKeyJSKQATIXYQDOBL-UHFFFAOYSA-N
MW576.61 g/mol
LogP7.98
Rot. Bonds11

About butyl 3-[2-[5-ethyl-4-methyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate

butyl 3-[2-[5-ethyl-4-methyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate (PubChem CID 144663818) has the molecular formula C31H49BO7S and a molecular weight of 576.61 g/mol. Its IUPAC name is butyl 3-[2-[5-ethyl-4-methyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate.

Molecular Properties

Compound Namebutyl 3-[2-[5-ethyl-4-methyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate
PubChem CID144663818
Molecular FormulaC31H49BO7S
Molecular Weight576.61 g/mol
Exact Mass576.33
IUPAC Namebutyl 3-[2-[5-ethyl-4-methyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate
SMILESCCCCOC(=O)c1c(SC)ccc(CCB2OC(CC)C(C)(C3CC(C)C3(C)C)O2)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C31H49BO7S/c1-11-13-18-35-27(33)25-22(40-10)15-14-21(26(25)36-28(34)37-29(4,5)6)16-17-32-38-24(12-2)31(9,39-32)23-19-20(3)30(23,7)8/h14-15,20,23-24H,11-13,16-19H2,1-10H3
InChIKeyJSKQATIXYQDOBL-UHFFFAOYSA-N
XLogP7.98
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.61
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl 3-[2-[5-ethyl-4-methyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[2-[5-ethyl-4-methyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate?
The IUPAC name of butyl 3-[2-[5-ethyl-4-methyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate (CID 144663818) is butyl 3-[2-[5-ethyl-4-methyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate.
What is the SMILES notation for butyl 3-[2-[5-ethyl-4-methyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate?
The canonical SMILES for butyl 3-[2-[5-ethyl-4-methyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate is CCCCOC(=O)c1c(SC)ccc(CCB2OC(CC)C(C)(C3CC(C)C3(C)C)O2)c1OC(=O)OC(C)(C)C.
What is the InChIKey of butyl 3-[2-[5-ethyl-4-methyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate?
The InChIKey is JSKQATIXYQDOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49BO7S/c1-11-13-18-35-27(33)25-22(40-10)15-14-21(26(25)36-28(34)37-29(4,5)6)16-17-32-38-24(12-2)31(9,39-32)23-19-20(3)30(23,7)8/h14-15,20,23-24H,11-13,16-19H2,1-10H3.
What are the key properties of butyl 3-[2-[5-ethyl-4-methyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate?
butyl 3-[2-[5-ethyl-4-methyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate has a molecular weight of 576.61 g/mol, XLogP of 7.98, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[2-[5-ethyl-4-methyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate is sourced from PubChem (CID 144663818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).