tert-butyl 4-[3-methyl-2-(8-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-2-yl)phenyl]benzoate

C25H24O4 — CID 140613202

IUPACtert-butyl 4-[3-methyl-2-(8-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-2-yl)phenyl]benzoate
SMILESCc1cccc(-c2ccc(C(=O)OC(C)(C)C)cc2)c1-c1ccc2c(C)c1OO2
InChIInChI=1S/C25H24O4/c1-15-7-6-8-19(22(15)20-13-14-21-16(2)23(20)29-28-21)17-9-11-18(12-10-17)24(26)27-25(3,4)5/h6-14H,1-5H3
InChIKeyBQUMSUYFOTUJAQ-UHFFFAOYSA-N
MW388.46 g/mol
LogP6.28
Rot. Bonds3

About tert-butyl 4-[3-methyl-2-(8-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-2-yl)phenyl]benzoate

tert-butyl 4-[3-methyl-2-(8-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-2-yl)phenyl]benzoate (PubChem CID 140613202) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is tert-butyl 4-[3-methyl-2-(8-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-2-yl)phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[3-methyl-2-(8-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-2-yl)phenyl]benzoate
PubChem CID140613202
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Nametert-butyl 4-[3-methyl-2-(8-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-2-yl)phenyl]benzoate
SMILESCc1cccc(-c2ccc(C(=O)OC(C)(C)C)cc2)c1-c1ccc2c(C)c1OO2
InChIInChI=1S/C25H24O4/c1-15-7-6-8-19(22(15)20-13-14-21-16(2)23(20)29-28-21)17-9-11-18(12-10-17)24(26)27-25(3,4)5/h6-14H,1-5H3
InChIKeyBQUMSUYFOTUJAQ-UHFFFAOYSA-N
XLogP6.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-methyl-2-(8-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-2-yl)phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-methyl-2-(8-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-2-yl)phenyl]benzoate?
The IUPAC name of tert-butyl 4-[3-methyl-2-(8-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-2-yl)phenyl]benzoate (CID 140613202) is tert-butyl 4-[3-methyl-2-(8-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-2-yl)phenyl]benzoate.
What is the SMILES notation for tert-butyl 4-[3-methyl-2-(8-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-2-yl)phenyl]benzoate?
The canonical SMILES for tert-butyl 4-[3-methyl-2-(8-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-2-yl)phenyl]benzoate is Cc1cccc(-c2ccc(C(=O)OC(C)(C)C)cc2)c1-c1ccc2c(C)c1OO2.
What is the InChIKey of tert-butyl 4-[3-methyl-2-(8-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-2-yl)phenyl]benzoate?
The InChIKey is BQUMSUYFOTUJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4/c1-15-7-6-8-19(22(15)20-13-14-21-16(2)23(20)29-28-21)17-9-11-18(12-10-17)24(26)27-25(3,4)5/h6-14H,1-5H3.
What are the key properties of tert-butyl 4-[3-methyl-2-(8-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-2-yl)phenyl]benzoate?
tert-butyl 4-[3-methyl-2-(8-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-2-yl)phenyl]benzoate has a molecular weight of 388.46 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-methyl-2-(8-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-2-yl)phenyl]benzoate is sourced from PubChem (CID 140613202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).