2-(4-bromo-3-methoxyphenyl)-3-tert-butyl-4,4-dimethyloxolan-3-ol

C17H25BrO3 — CID 12967236

IUPAC2-(4-bromo-3-methoxyphenyl)-3-tert-butyl-4,4-dimethyloxolan-3-ol
SMILESCOc1cc(C2OCC(C)(C)C2(O)C(C)(C)C)ccc1Br
InChIInChI=1S/C17H25BrO3/c1-15(2,3)17(19)14(21-10-16(17,4)5)11-7-8-12(18)13(9-11)20-6/h7-9,14,19H,10H2,1-6H3
InChIKeyQLEOBGFAOGZQDG-UHFFFAOYSA-N
MW357.29 g/mol
LogP4.33
Rot. Bonds2

About 2-(4-bromo-3-methoxyphenyl)-3-tert-butyl-4,4-dimethyloxolan-3-ol

2-(4-bromo-3-methoxyphenyl)-3-tert-butyl-4,4-dimethyloxolan-3-ol (PubChem CID 12967236) has the molecular formula C17H25BrO3 and a molecular weight of 357.29 g/mol. Its IUPAC name is 2-(4-bromo-3-methoxyphenyl)-3-tert-butyl-4,4-dimethyloxolan-3-ol.

Molecular Properties

Compound Name2-(4-bromo-3-methoxyphenyl)-3-tert-butyl-4,4-dimethyloxolan-3-ol
PubChem CID12967236
Molecular FormulaC17H25BrO3
Molecular Weight357.29 g/mol
Exact Mass356.10
IUPAC Name2-(4-bromo-3-methoxyphenyl)-3-tert-butyl-4,4-dimethyloxolan-3-ol
SMILESCOc1cc(C2OCC(C)(C)C2(O)C(C)(C)C)ccc1Br
InChIInChI=1S/C17H25BrO3/c1-15(2,3)17(19)14(21-10-16(17,4)5)11-7-8-12(18)13(9-11)20-6/h7-9,14,19H,10H2,1-6H3
InChIKeyQLEOBGFAOGZQDG-UHFFFAOYSA-N
XLogP4.33
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methoxyphenyl)-3-tert-butyl-4,4-dimethyloxolan-3-ol?
The IUPAC name of 2-(4-bromo-3-methoxyphenyl)-3-tert-butyl-4,4-dimethyloxolan-3-ol (CID 12967236) is 2-(4-bromo-3-methoxyphenyl)-3-tert-butyl-4,4-dimethyloxolan-3-ol.
What is the SMILES notation for 2-(4-bromo-3-methoxyphenyl)-3-tert-butyl-4,4-dimethyloxolan-3-ol?
The canonical SMILES for 2-(4-bromo-3-methoxyphenyl)-3-tert-butyl-4,4-dimethyloxolan-3-ol is COc1cc(C2OCC(C)(C)C2(O)C(C)(C)C)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methoxyphenyl)-3-tert-butyl-4,4-dimethyloxolan-3-ol?
The InChIKey is QLEOBGFAOGZQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO3/c1-15(2,3)17(19)14(21-10-16(17,4)5)11-7-8-12(18)13(9-11)20-6/h7-9,14,19H,10H2,1-6H3.
What are the key properties of 2-(4-bromo-3-methoxyphenyl)-3-tert-butyl-4,4-dimethyloxolan-3-ol?
2-(4-bromo-3-methoxyphenyl)-3-tert-butyl-4,4-dimethyloxolan-3-ol has a molecular weight of 357.29 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methoxyphenyl)-3-tert-butyl-4,4-dimethyloxolan-3-ol is sourced from PubChem (CID 12967236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).