(3-bromo-4-methoxyphenyl)-(5-methyloxolan-2-yl)methanol

C13H17BrO3 — CID 81330381

IUPAC(3-bromo-4-methoxyphenyl)-(5-methyloxolan-2-yl)methanol
SMILESCOc1ccc(C(O)C2CCC(C)O2)cc1Br
InChIInChI=1S/C13H17BrO3/c1-8-3-5-12(17-8)13(15)9-4-6-11(16-2)10(14)7-9/h4,6-8,12-13,15H,3,5H2,1-2H3
InChIKeyDCGBFWFIICIURO-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.06
Rot. Bonds3

About (3-bromo-4-methoxyphenyl)-(5-methyloxolan-2-yl)methanol

(3-bromo-4-methoxyphenyl)-(5-methyloxolan-2-yl)methanol (PubChem CID 81330381) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-(5-methyloxolan-2-yl)methanol.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-(5-methyloxolan-2-yl)methanol
PubChem CID81330381
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name(3-bromo-4-methoxyphenyl)-(5-methyloxolan-2-yl)methanol
SMILESCOc1ccc(C(O)C2CCC(C)O2)cc1Br
InChIInChI=1S/C13H17BrO3/c1-8-3-5-12(17-8)13(15)9-4-6-11(16-2)10(14)7-9/h4,6-8,12-13,15H,3,5H2,1-2H3
InChIKeyDCGBFWFIICIURO-UHFFFAOYSA-N
XLogP3.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-4-ethoxyphenyl)-(5-methyloxolan-2-yl)methanol
CID 113438363
(4-chloro-3-methoxyphenyl)-(5-methyloxolan-2-yl)methanol
CID 82838251
(3-bromo-4-methoxyphenyl)-(4-methylcyclohexyl)methanol
CID 64749368
(3-bromo-4-methoxyphenyl)-(2,4,5-trimethyloxolan-3-yl)methanol
CID 65160656
2-[bromo-(3,4-dimethoxyphenyl)methyl]-5-methyloxolane
CID 81326671
(5-methyloxolan-2-yl)-(4-phosphanylphenyl)methanol
CID 145143506
(4-bromo-2,5-dimethoxyphenyl)-(5-methyloxolan-2-yl)methanamine
CID 105056520
[(3,4-dimethoxyphenyl)-(5-methyloxolan-2-yl)methyl]hydrazine
CID 105301173
(3-ethylphenyl)-(5-methyloxolan-2-yl)methanol
CID 82837003
(3-bromo-4-methoxyphenyl)-(4-butylcyclohexyl)methanol
CID 63428449
(4-cyclohexylphenyl)-(5-methyloxolan-2-yl)methanol
CID 81330285
2-[2-(3-bromo-4-methoxyphenyl)propyl]-3-methyloxirane
CID 83926146

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)-(5-methyloxolan-2-yl)methanol?
The IUPAC name of (3-bromo-4-methoxyphenyl)-(5-methyloxolan-2-yl)methanol (CID 81330381) is (3-bromo-4-methoxyphenyl)-(5-methyloxolan-2-yl)methanol.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-(5-methyloxolan-2-yl)methanol?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-(5-methyloxolan-2-yl)methanol is COc1ccc(C(O)C2CCC(C)O2)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-(5-methyloxolan-2-yl)methanol?
The InChIKey is DCGBFWFIICIURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-8-3-5-12(17-8)13(15)9-4-6-11(16-2)10(14)7-9/h4,6-8,12-13,15H,3,5H2,1-2H3.
What are the key properties of (3-bromo-4-methoxyphenyl)-(5-methyloxolan-2-yl)methanol?
(3-bromo-4-methoxyphenyl)-(5-methyloxolan-2-yl)methanol has a molecular weight of 301.18 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-(5-methyloxolan-2-yl)methanol is sourced from PubChem (CID 81330381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).