(4S,5S)-4-(4-bromophenyl)-5-ethenyl-2,2,5-trimethyl-1,3-dioxane

C15H19BrO2 — CID 139123245

IUPAC(4S,5S)-4-(4-bromophenyl)-5-ethenyl-2,2,5-trimethyl-1,3-dioxane
SMILESC=C[C@@]1(C)COC(C)(C)O[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C15H19BrO2/c1-5-15(4)10-17-14(2,3)18-13(15)11-6-8-12(16)9-7-11/h5-9,13H,1,10H2,2-4H3/t13-,15-/m0/s1
InChIKeyAEGPNWCOEHTRJY-ZFWWWQNUSA-N
MW311.22 g/mol
LogP4.47
Rot. Bonds2

About (4S,5S)-4-(4-bromophenyl)-5-ethenyl-2,2,5-trimethyl-1,3-dioxane

(4S,5S)-4-(4-bromophenyl)-5-ethenyl-2,2,5-trimethyl-1,3-dioxane (PubChem CID 139123245) has the molecular formula C15H19BrO2 and a molecular weight of 311.22 g/mol. Its IUPAC name is (4S,5S)-4-(4-bromophenyl)-5-ethenyl-2,2,5-trimethyl-1,3-dioxane.

Molecular Properties

Compound Name(4S,5S)-4-(4-bromophenyl)-5-ethenyl-2,2,5-trimethyl-1,3-dioxane
PubChem CID139123245
Molecular FormulaC15H19BrO2
Molecular Weight311.22 g/mol
Exact Mass310.06
IUPAC Name(4S,5S)-4-(4-bromophenyl)-5-ethenyl-2,2,5-trimethyl-1,3-dioxane
SMILESC=C[C@@]1(C)COC(C)(C)O[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C15H19BrO2/c1-5-15(4)10-17-14(2,3)18-13(15)11-6-8-12(16)9-7-11/h5-9,13H,1,10H2,2-4H3/t13-,15-/m0/s1
InChIKeyAEGPNWCOEHTRJY-ZFWWWQNUSA-N
XLogP4.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-2-(4-bromophenyl)-4-ethenyloxolane-3,3-dicarbonitrile
CID 11833595
2-ethenyl-2-methyl-3-phenyloxirane
CID 12508185
1-[(2S,5S)-2,5-bis(ethenyl)-1-methylcyclopentyl]-4-bromobenzene
CID 10924264
2-[2-(4-bromophenyl)ethynyl]-2-methyloxirane
CID 24806403
5-(4-bromophenyl)-3,3-dimethylmorpholine
CID 82305856
4-(4-bromophenyl)-1-methyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 67492225
(4S)-4-[(S)-(4-bromophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 91987953
(2R,3S,4S,5S)-2,4-diacetyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 51707689
3-(4-bromophenyl)-2,2-dimethylcyclobutan-1-amine
CID 81414942
3-(3-bromophenyl)-2,2-dimethyloxirane
CID 87295088
4-(5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl)-2,2-dimethyl-1,3-dioxan-5-one
CID 15193626
(5S)-5-(4-bromophenyl)-3,3-dimethyloxolan-2-one
CID 155935062

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(4-bromophenyl)-5-ethenyl-2,2,5-trimethyl-1,3-dioxane?
The IUPAC name of (4S,5S)-4-(4-bromophenyl)-5-ethenyl-2,2,5-trimethyl-1,3-dioxane (CID 139123245) is (4S,5S)-4-(4-bromophenyl)-5-ethenyl-2,2,5-trimethyl-1,3-dioxane.
What is the SMILES notation for (4S,5S)-4-(4-bromophenyl)-5-ethenyl-2,2,5-trimethyl-1,3-dioxane?
The canonical SMILES for (4S,5S)-4-(4-bromophenyl)-5-ethenyl-2,2,5-trimethyl-1,3-dioxane is C=C[C@@]1(C)COC(C)(C)O[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (4S,5S)-4-(4-bromophenyl)-5-ethenyl-2,2,5-trimethyl-1,3-dioxane?
The InChIKey is AEGPNWCOEHTRJY-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H19BrO2/c1-5-15(4)10-17-14(2,3)18-13(15)11-6-8-12(16)9-7-11/h5-9,13H,1,10H2,2-4H3/t13-,15-/m0/s1.
What are the key properties of (4S,5S)-4-(4-bromophenyl)-5-ethenyl-2,2,5-trimethyl-1,3-dioxane?
(4S,5S)-4-(4-bromophenyl)-5-ethenyl-2,2,5-trimethyl-1,3-dioxane has a molecular weight of 311.22 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(4-bromophenyl)-5-ethenyl-2,2,5-trimethyl-1,3-dioxane is sourced from PubChem (CID 139123245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).