(5R,6S)-6-(3-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione

C15H17BrO3 — CID 703877

IUPAC(5R,6S)-6-(3-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione
SMILESCC[C@H]1C(=O)C(C)(C)C(=O)O[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C15H17BrO3/c1-4-11-12(9-6-5-7-10(16)8-9)19-14(18)15(2,3)13(11)17/h5-8,11-12H,4H2,1-3H3/t11-,12-/m1/s1
InChIKeyWQODTAZBDZLKLW-VXGBXAGGSA-N
MW325.20 g/mol
LogP3.67
Rot. Bonds2

About (5R,6S)-6-(3-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione

(5R,6S)-6-(3-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione (PubChem CID 703877) has the molecular formula C15H17BrO3 and a molecular weight of 325.20 g/mol. Its IUPAC name is (5R,6S)-6-(3-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione.

Molecular Properties

Compound Name(5R,6S)-6-(3-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione
PubChem CID703877
Molecular FormulaC15H17BrO3
Molecular Weight325.20 g/mol
Exact Mass324.04
IUPAC Name(5R,6S)-6-(3-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione
SMILESCC[C@H]1C(=O)C(C)(C)C(=O)O[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C15H17BrO3/c1-4-11-12(9-6-5-7-10(16)8-9)19-14(18)15(2,3)13(11)17/h5-8,11-12H,4H2,1-3H3/t11-,12-/m1/s1
InChIKeyWQODTAZBDZLKLW-VXGBXAGGSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (5R,6S)-6-(3-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-bromophenyl)-2,2-dimethyloxirane
CID 87295088
methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-4,6-dioxooxan-3-yl]acetate
CID 7347240
5-(3-bromophenyl)-3-ethyl-1,3-oxazolidin-2-one
CID 83903279
(2R,3R)-2-(3-bromophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034636
(5S,6R)-6-(2-bromophenyl)-3,3-dimethyl-5-phenyloxane-2,4-dione
CID 7347218
(4R,5S)-4-(3-bromophenyl)-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one
CID 69083647
[3-(3-bromophenyl)-2,2-dimethylcyclopropyl]methanamine
CID 82381661
cis-(1R,2S)-2-(3-bromophenyl)-1-ethylcyclopropan-1-amine
CID 90206358
N-[[2-(3-bromophenyl)oxolan-3-yl]methyl]ethanamine
CID 79368720
(2S,4S)-2-(3-bromophenyl)-4-ethyl-1,3-oxazolidine
CID 23659632
5,5-bis[(3-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 3947567
1-[3-(3-bromophenyl)-2-hydroxy-2-methylcyclopropyl]ethanone
CID 138653379

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-(3-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione?
The IUPAC name of (5R,6S)-6-(3-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione (CID 703877) is (5R,6S)-6-(3-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione.
What is the SMILES notation for (5R,6S)-6-(3-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione?
The canonical SMILES for (5R,6S)-6-(3-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione is CC[C@H]1C(=O)C(C)(C)C(=O)O[C@@H]1c1cccc(Br)c1.
What is the InChIKey of (5R,6S)-6-(3-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione?
The InChIKey is WQODTAZBDZLKLW-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H17BrO3/c1-4-11-12(9-6-5-7-10(16)8-9)19-14(18)15(2,3)13(11)17/h5-8,11-12H,4H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of (5R,6S)-6-(3-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione?
(5R,6S)-6-(3-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione has a molecular weight of 325.20 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-(3-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione is sourced from PubChem (CID 703877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).