(2R,3R)-2-bromo-3-(4-methoxyphenyl)-1,4-dioxane

C11H13BrO3 — CID 162408429

IUPAC(2R,3R)-2-bromo-3-(4-methoxyphenyl)-1,4-dioxane
SMILESCOc1ccc([C@H]2OCCO[C@@H]2Br)cc1
InChIInChI=1S/C11H13BrO3/c1-13-9-4-2-8(3-5-9)10-11(12)15-7-6-14-10/h2-5,10-11H,6-7H2,1H3/t10-,11+/m1/s1
InChIKeyFUTKNSVGSQSUEU-MNOVXSKESA-N
MW273.13 g/mol
LogP2.50
Rot. Bonds2

About (2R,3R)-2-bromo-3-(4-methoxyphenyl)-1,4-dioxane

(2R,3R)-2-bromo-3-(4-methoxyphenyl)-1,4-dioxane (PubChem CID 162408429) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is (2R,3R)-2-bromo-3-(4-methoxyphenyl)-1,4-dioxane.

Molecular Properties

Compound Name(2R,3R)-2-bromo-3-(4-methoxyphenyl)-1,4-dioxane
PubChem CID162408429
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name(2R,3R)-2-bromo-3-(4-methoxyphenyl)-1,4-dioxane
SMILESCOc1ccc([C@H]2OCCO[C@@H]2Br)cc1
InChIInChI=1S/C11H13BrO3/c1-13-9-4-2-8(3-5-9)10-11(12)15-7-6-14-10/h2-5,10-11H,6-7H2,1H3/t10-,11+/m1/s1
InChIKeyFUTKNSVGSQSUEU-MNOVXSKESA-N
XLogP2.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)oxolane-3-carbaldehyde
CID 2763136
5-tert-butyl-2-(4-methoxyphenyl)-3-methyl-1,4-oxazepane
CID 106352820
2,5-bis(4-methoxyphenyl)-3,4-dimethyloxolane
CID 14681590
2,3-bis(4-methoxyphenoxy)-1,4-dioxane
CID 13494254
(6S,7R)-7-(4-methoxyphenyl)-6-phenyl-1,4-oxazepane
CID 53237594
(2R,3R)-2-cyclohexyl-3-(4-methoxyphenyl)oxirane
CID 11207019
(2R,3R)-2,3-bis(4-methoxyphenyl)-5-methylidene-1,4-dioxane
CID 11716583
2-(3-methoxyphenyl)-1,3-dioxolane
CID 11062994
3-(chloromethyl)-2-(6-methoxynaphthalen-2-yl)oxolane
CID 79373694
(3aR,4R,9bR)-4-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 101231058
(2S,3S)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)oxirane
CID 101333877
trans-(8R,9R)-8,9-bis(4-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane
CID 10905147

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-bromo-3-(4-methoxyphenyl)-1,4-dioxane?
The IUPAC name of (2R,3R)-2-bromo-3-(4-methoxyphenyl)-1,4-dioxane (CID 162408429) is (2R,3R)-2-bromo-3-(4-methoxyphenyl)-1,4-dioxane.
What is the SMILES notation for (2R,3R)-2-bromo-3-(4-methoxyphenyl)-1,4-dioxane?
The canonical SMILES for (2R,3R)-2-bromo-3-(4-methoxyphenyl)-1,4-dioxane is COc1ccc([C@H]2OCCO[C@@H]2Br)cc1.
What is the InChIKey of (2R,3R)-2-bromo-3-(4-methoxyphenyl)-1,4-dioxane?
The InChIKey is FUTKNSVGSQSUEU-MNOVXSKESA-N. The full InChI is InChI=1S/C11H13BrO3/c1-13-9-4-2-8(3-5-9)10-11(12)15-7-6-14-10/h2-5,10-11H,6-7H2,1H3/t10-,11+/m1/s1.
What are the key properties of (2R,3R)-2-bromo-3-(4-methoxyphenyl)-1,4-dioxane?
(2R,3R)-2-bromo-3-(4-methoxyphenyl)-1,4-dioxane has a molecular weight of 273.13 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-bromo-3-(4-methoxyphenyl)-1,4-dioxane is sourced from PubChem (CID 162408429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).