(3R)-3-(4-bromo-3,5-dimethylphenoxy)oxolane;(3S)-oxolan-3-ol

C16H23BrO4 — CID 159598588

IUPAC(3R)-3-(4-bromo-3,5-dimethylphenoxy)oxolane;(3S)-oxolan-3-ol
SMILESCc1cc(O[C@@H]2CCOC2)cc(C)c1Br.O[C@H]1CCOC1
InChIInChI=1S/C12H15BrO2.C4H8O2/c1-8-5-11(6-9(2)12(8)13)15-10-3-4-14-7-10;5-4-1-2-6-3-4/h5-6,10H,3-4,7H2,1-2H3;4-5H,1-3H2/t10-;4-/m10/s1
InChIKeyMLEAMAZXWMWECV-UZHABNROSA-N
MW359.26 g/mol
LogP3.00
Rot. Bonds2

About (3R)-3-(4-bromo-3,5-dimethylphenoxy)oxolane;(3S)-oxolan-3-ol

(3R)-3-(4-bromo-3,5-dimethylphenoxy)oxolane;(3S)-oxolan-3-ol (PubChem CID 159598588) has the molecular formula C16H23BrO4 and a molecular weight of 359.26 g/mol. Its IUPAC name is (3R)-3-(4-bromo-3,5-dimethylphenoxy)oxolane;(3S)-oxolan-3-ol.

Molecular Properties

Compound Name(3R)-3-(4-bromo-3,5-dimethylphenoxy)oxolane;(3S)-oxolan-3-ol
PubChem CID159598588
Molecular FormulaC16H23BrO4
Molecular Weight359.26 g/mol
Exact Mass358.08
IUPAC Name(3R)-3-(4-bromo-3,5-dimethylphenoxy)oxolane;(3S)-oxolan-3-ol
SMILESCc1cc(O[C@@H]2CCOC2)cc(C)c1Br.O[C@H]1CCOC1
InChIInChI=1S/C12H15BrO2.C4H8O2/c1-8-5-11(6-9(2)12(8)13)15-10-3-4-14-7-10;5-4-1-2-6-3-4/h5-6,10H,3-4,7H2,1-2H3;4-5H,1-3H2/t10-;4-/m10/s1
InChIKeyMLEAMAZXWMWECV-UZHABNROSA-N
XLogP3.00
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(4-bromo-3-methylphenoxy)oxolane
CID 138986690
9-(4-bromo-3,5-dimethylphenoxy)-6-oxaspiro[4.5]decane
CID 107723955
(3R)-3-(4-fluoro-3-methylphenoxy)oxolane
CID 170235553
(4-bromo-3,5-dimethylphenoxy)cycloheptane
CID 107723724
3-methoxy-5-[(3S)-oxolan-3-yl]oxyphenol
CID 170566550
3-(4-bromo-3,5-dimethylphenoxy)-1-methylcyclopentan-1-ol
CID 86697223
4-(4-bromo-3,5-dimethylphenoxy)piperidine
CID 107724469
ethane;(3R)-oxolan-3-ol
CID 145226146
2-bromo-5-(3-chlorocyclobutyl)oxy-1,3-dimethylbenzene
CID 107727208
3-[4-(bromomethyl)-2,6-dimethylphenoxy]oxolane
CID 63557572
3-(4-bromo-3,5-dimethylphenoxy)-N-methylcyclobutan-1-amine
CID 107727245
(3S)-3-(3-methoxy-5-propan-2-ylphenoxy)oxolane
CID 59511891

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-bromo-3,5-dimethylphenoxy)oxolane;(3S)-oxolan-3-ol?
The IUPAC name of (3R)-3-(4-bromo-3,5-dimethylphenoxy)oxolane;(3S)-oxolan-3-ol (CID 159598588) is (3R)-3-(4-bromo-3,5-dimethylphenoxy)oxolane;(3S)-oxolan-3-ol.
What is the SMILES notation for (3R)-3-(4-bromo-3,5-dimethylphenoxy)oxolane;(3S)-oxolan-3-ol?
The canonical SMILES for (3R)-3-(4-bromo-3,5-dimethylphenoxy)oxolane;(3S)-oxolan-3-ol is Cc1cc(O[C@@H]2CCOC2)cc(C)c1Br.O[C@H]1CCOC1.
What is the InChIKey of (3R)-3-(4-bromo-3,5-dimethylphenoxy)oxolane;(3S)-oxolan-3-ol?
The InChIKey is MLEAMAZXWMWECV-UZHABNROSA-N. The full InChI is InChI=1S/C12H15BrO2.C4H8O2/c1-8-5-11(6-9(2)12(8)13)15-10-3-4-14-7-10;5-4-1-2-6-3-4/h5-6,10H,3-4,7H2,1-2H3;4-5H,1-3H2/t10-;4-/m10/s1.
What are the key properties of (3R)-3-(4-bromo-3,5-dimethylphenoxy)oxolane;(3S)-oxolan-3-ol?
(3R)-3-(4-bromo-3,5-dimethylphenoxy)oxolane;(3S)-oxolan-3-ol has a molecular weight of 359.26 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-bromo-3,5-dimethylphenoxy)oxolane;(3S)-oxolan-3-ol is sourced from PubChem (CID 159598588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).