5-[(3-tert-butyl-2-methoxy-5-methylphenyl)methyl]-3,8,8-trimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-triene

C23H30O2 — CID 143036154

About 5-[(3-tert-butyl-2-methoxy-5-methylphenyl)methyl]-3,8,8-trimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-triene

5-[(3-tert-butyl-2-methoxy-5-methylphenyl)methyl]-3,8,8-trimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 143036154) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol. Its IUPAC name is 5-[(3-tert-butyl-2-methoxy-5-methylphenyl)methyl]-3,8,8-trimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

• Compound Name: 5-[(3-tert-butyl-2-methoxy-5-methylphenyl)methyl]-3,8,8-trimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-triene
• PubChem CID: 143036154
• Molecular Formula: C23H30O2
• Molecular Weight: 338.49 g/mol
• Exact Mass: 338.22
• IUPAC Name: 5-[(3-tert-butyl-2-methoxy-5-methylphenyl)methyl]-3,8,8-trimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-triene
• SMILES: COc1c(Cc2cc(C)cc3c2OC3(C)C)cc(C)cc1C(C)(C)C
• InChI: InChI=1S/C23H30O2/c1-14-9-16(20(24-8)18(11-14)22(3,4)5)13-17-10-15(2)12-19-21(17)25-23(19,6)7/h9-12H,13H2,1-8H3
• InChIKey: OKBUGZJWVMCTNU-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	338.49
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-[(3-tert-butyl-2-methoxy-5-methylphenyl)methyl]-3,8,8-trimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-triene?

The IUPAC name of 5-[(3-tert-butyl-2-methoxy-5-methylphenyl)methyl]-3,8,8-trimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-triene (CID 143036154) is 5-[(3-tert-butyl-2-methoxy-5-methylphenyl)methyl]-3,8,8-trimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-triene.

What is the SMILES notation for 5-[(3-tert-butyl-2-methoxy-5-methylphenyl)methyl]-3,8,8-trimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-triene?

The canonical SMILES for 5-[(3-tert-butyl-2-methoxy-5-methylphenyl)methyl]-3,8,8-trimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-triene is COc1c(Cc2cc(C)cc3c2OC3(C)C)cc(C)cc1C(C)(C)C.

What is the InChIKey of 5-[(3-tert-butyl-2-methoxy-5-methylphenyl)methyl]-3,8,8-trimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-triene?

The InChIKey is OKBUGZJWVMCTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O2/c1-14-9-16(20(24-8)18(11-14)22(3,4)5)13-17-10-15(2)12-19-21(17)25-23(19,6)7/h9-12H,13H2,1-8H3.

What are the key properties of 5-[(3-tert-butyl-2-methoxy-5-methylphenyl)methyl]-3,8,8-trimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-triene?

5-[(3-tert-butyl-2-methoxy-5-methylphenyl)methyl]-3,8,8-trimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 338.49 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-tert-butyl-2-methoxy-5-methylphenyl)methyl]-3,8,8-trimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 143036154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).