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

C29H45BO7S — CID 144663816

IUPACbutyl 3-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate
SMILESCCCCOC(=O)c1c(SC)ccc(CB2OC(C)C(C)(C3CC(C)C3(C)C)O2)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C29H45BO7S/c1-11-12-15-33-25(31)23-21(38-10)14-13-20(24(23)34-26(32)35-27(4,5)6)17-30-36-19(3)29(9,37-30)22-16-18(2)28(22,7)8/h13-14,18-19,22H,11-12,15-17H2,1-10H3
InChIKeyCNZXTWSRAGRFCX-UHFFFAOYSA-N
MW548.55 g/mol
LogP7.13
Rot. Bonds9

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

butyl 3-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate (PubChem CID 144663816) has the molecular formula C29H45BO7S and a molecular weight of 548.55 g/mol. Its IUPAC name is butyl 3-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate.

Molecular Properties

Compound Namebutyl 3-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate
PubChem CID144663816
Molecular FormulaC29H45BO7S
Molecular Weight548.55 g/mol
Exact Mass548.30
IUPAC Namebutyl 3-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate
SMILESCCCCOC(=O)c1c(SC)ccc(CB2OC(C)C(C)(C3CC(C)C3(C)C)O2)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C29H45BO7S/c1-11-12-15-33-25(31)23-21(38-10)14-13-20(24(23)34-26(32)35-27(4,5)6)17-30-36-19(3)29(9,37-30)22-16-18(2)28(22,7)8/h13-14,18-19,22H,11-12,15-17H2,1-10H3
InChIKeyCNZXTWSRAGRFCX-UHFFFAOYSA-N
XLogP7.13
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.55
LogP ≤ 57.13
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-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-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-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate?
The IUPAC name of butyl 3-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate (CID 144663816) is butyl 3-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate.
What is the SMILES notation for butyl 3-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate?
The canonical SMILES for butyl 3-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate is CCCCOC(=O)c1c(SC)ccc(CB2OC(C)C(C)(C3CC(C)C3(C)C)O2)c1OC(=O)OC(C)(C)C.
What is the InChIKey of butyl 3-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate?
The InChIKey is CNZXTWSRAGRFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45BO7S/c1-11-12-15-33-25(31)23-21(38-10)14-13-20(24(23)34-26(32)35-27(4,5)6)17-30-36-19(3)29(9,37-30)22-16-18(2)28(22,7)8/h13-14,18-19,22H,11-12,15-17H2,1-10H3.
What are the key properties of butyl 3-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate?
butyl 3-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate has a molecular weight of 548.55 g/mol, XLogP of 7.13, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate is sourced from PubChem (CID 144663816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).