2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-5,5-dimethyl-1,3-dioxane

C19H23BrO3 — CID 54472939

IUPAC2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-5,5-dimethyl-1,3-dioxane
SMILESCOc1ccc2cc(C3([C@H](C)Br)OCC(C)(C)CO3)ccc2c1
InChIInChI=1S/C19H23BrO3/c1-13(20)19(22-11-18(2,3)12-23-19)16-7-5-15-10-17(21-4)8-6-14(15)9-16/h5-10,13H,11-12H2,1-4H3/t13-/m0/s1
InChIKeyXJONHDZHTLGQLO-ZDUSSCGKSA-N
MW379.29 g/mol
LogP4.86
Rot. Bonds3

About 2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-5,5-dimethyl-1,3-dioxane

2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-5,5-dimethyl-1,3-dioxane (PubChem CID 54472939) has the molecular formula C19H23BrO3 and a molecular weight of 379.29 g/mol. Its IUPAC name is 2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-5,5-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-5,5-dimethyl-1,3-dioxane
PubChem CID54472939
Molecular FormulaC19H23BrO3
Molecular Weight379.29 g/mol
Exact Mass378.08
IUPAC Name2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-5,5-dimethyl-1,3-dioxane
SMILESCOc1ccc2cc(C3([C@H](C)Br)OCC(C)(C)CO3)ccc2c1
InChIInChI=1S/C19H23BrO3/c1-13(20)19(22-11-18(2,3)12-23-19)16-7-5-15-10-17(21-4)8-6-14(15)9-16/h5-10,13H,11-12H2,1-4H3/t13-/m0/s1
InChIKeyXJONHDZHTLGQLO-ZDUSSCGKSA-N
XLogP4.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 54.86
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-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-1,3-dioxolane
CID 18602098
1-[3-(6-methoxynaphthalen-2-yl)oxetan-3-yl]ethanamine
CID 116869429
2-(1-chloroethyl)-2-(6-methoxynaphthalen-2-yl)-4-methyl-1,3-dioxolane
CID 19763892
3-methoxy-3-(6-methoxynaphthalen-2-yl)oxetane
CID 116876018
3-chloro-3-(6-methoxynaphthalen-2-yl)oxetane
CID 116876570
3-(6-methoxynaphthalen-2-yl)oxetane-3-carboxylic acid
CID 116871824
1-[2-(6-methoxynaphthalen-2-yl)-4,7-dihydro-1,3-dioxepin-2-yl]ethyl 4-methylbenzenesulfonate
CID 88672514
2-ethyl-2-(4-methoxyphenyl)oxirane
CID 62772995
methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate
CID 18634634
[1-(6-methoxynaphthalen-2-yl)-2-methylcyclopropyl]methanol
CID 116842587
4-(6-methoxynaphthalen-2-yl)piperidin-4-ol;hydrochloride
CID 142647916
3-(6-methoxynaphthalen-2-yl)azetidin-3-amine
CID 166607932

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-5,5-dimethyl-1,3-dioxane?
The IUPAC name of 2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-5,5-dimethyl-1,3-dioxane (CID 54472939) is 2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-5,5-dimethyl-1,3-dioxane.
What is the SMILES notation for 2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-5,5-dimethyl-1,3-dioxane?
The canonical SMILES for 2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-5,5-dimethyl-1,3-dioxane is COc1ccc2cc(C3([C@H](C)Br)OCC(C)(C)CO3)ccc2c1.
What is the InChIKey of 2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-5,5-dimethyl-1,3-dioxane?
The InChIKey is XJONHDZHTLGQLO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23BrO3/c1-13(20)19(22-11-18(2,3)12-23-19)16-7-5-15-10-17(21-4)8-6-14(15)9-16/h5-10,13H,11-12H2,1-4H3/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-5,5-dimethyl-1,3-dioxane?
2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-5,5-dimethyl-1,3-dioxane has a molecular weight of 379.29 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-5,5-dimethyl-1,3-dioxane is sourced from PubChem (CID 54472939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).