(5S,6R)-6-(2-bromophenyl)-3,3-dimethyl-5-phenyloxane-2,4-dione

C19H17BrO3 — CID 7347218

IUPAC(5S,6R)-6-(2-bromophenyl)-3,3-dimethyl-5-phenyloxane-2,4-dione
SMILESCC1(C)C(=O)O[C@@H](c2ccccc2Br)[C@H](c2ccccc2)C1=O
InChIInChI=1S/C19H17BrO3/c1-19(2)17(21)15(12-8-4-3-5-9-12)16(23-18(19)22)13-10-6-7-11-14(13)20/h3-11,15-16H,1-2H3/t15-,16-/m0/s1
InChIKeyXOSCJMPBRFTXTH-HOTGVXAUSA-N
MW373.25 g/mol
LogP4.43
Rot. Bonds2

About (5S,6R)-6-(2-bromophenyl)-3,3-dimethyl-5-phenyloxane-2,4-dione

(5S,6R)-6-(2-bromophenyl)-3,3-dimethyl-5-phenyloxane-2,4-dione (PubChem CID 7347218) has the molecular formula C19H17BrO3 and a molecular weight of 373.25 g/mol. Its IUPAC name is (5S,6R)-6-(2-bromophenyl)-3,3-dimethyl-5-phenyloxane-2,4-dione.

Molecular Properties

Compound Name(5S,6R)-6-(2-bromophenyl)-3,3-dimethyl-5-phenyloxane-2,4-dione
PubChem CID7347218
Molecular FormulaC19H17BrO3
Molecular Weight373.25 g/mol
Exact Mass372.04
IUPAC Name(5S,6R)-6-(2-bromophenyl)-3,3-dimethyl-5-phenyloxane-2,4-dione
SMILESCC1(C)C(=O)O[C@@H](c2ccccc2Br)[C@H](c2ccccc2)C1=O
InChIInChI=1S/C19H17BrO3/c1-19(2)17(21)15(12-8-4-3-5-9-12)16(23-18(19)22)13-10-6-7-11-14(13)20/h3-11,15-16H,1-2H3/t15-,16-/m0/s1
InChIKeyXOSCJMPBRFTXTH-HOTGVXAUSA-N
XLogP4.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2,4-dichlorophenyl)-3,3-dimethyl-5-phenyloxane-2,4-dione
CID 11703279
(5R,6S)-6-(3-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione
CID 703877
2-(2-bromophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid
CID 77464542
3,3,5-trimethyloxolane-2,4-dione
CID 13439661
(2S,3S)-3-(2-bromophenyl)oxirane-2-carboxylic acid
CID 95212315
(4S,5S)-4-(2-bromophenyl)-5-(2-methoxyphenyl)-3-methylideneoxolan-2-one
CID 166786163
(1R,4aS,10S,10aS)-1-(2-bromophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene
CID 132517956
(6R,7S)-6,7-diphenyl-5,8-dioxaspiro[2.6]nonane-4,9-dione
CID 139042269
(1R)-1-[(2-bromophenyl)methyl]-3,3-dimethyl-1H-inden-2-one
CID 164673807
(2R,3R)-2-(2-bromophenyl)-3-phenyl-1,2,3,5-tetrahydrocyclopenta[c]quinolin-4-one
CID 134950900
cis-(3R,4S)-3-butyl-2,2-dimethyl-4-phenylcyclobutan-1-one
CID 10889734
(1S,4aR,8R,8aR)-1-(2-bromophenyl)-8-phenyl-1,3,4,4a,5,6,8,8a-octahydropyrano[3,4-c]pyran;(1R,4aS,8S,8aS)-1-(2-bromophenyl)-8-phenyl-1,3,4,4a,5,6,8,8a-octahydropyrano[3,4-c]pyran
CID 139191716

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-(2-bromophenyl)-3,3-dimethyl-5-phenyloxane-2,4-dione?
The IUPAC name of (5S,6R)-6-(2-bromophenyl)-3,3-dimethyl-5-phenyloxane-2,4-dione (CID 7347218) is (5S,6R)-6-(2-bromophenyl)-3,3-dimethyl-5-phenyloxane-2,4-dione.
What is the SMILES notation for (5S,6R)-6-(2-bromophenyl)-3,3-dimethyl-5-phenyloxane-2,4-dione?
The canonical SMILES for (5S,6R)-6-(2-bromophenyl)-3,3-dimethyl-5-phenyloxane-2,4-dione is CC1(C)C(=O)O[C@@H](c2ccccc2Br)[C@H](c2ccccc2)C1=O.
What is the InChIKey of (5S,6R)-6-(2-bromophenyl)-3,3-dimethyl-5-phenyloxane-2,4-dione?
The InChIKey is XOSCJMPBRFTXTH-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H17BrO3/c1-19(2)17(21)15(12-8-4-3-5-9-12)16(23-18(19)22)13-10-6-7-11-14(13)20/h3-11,15-16H,1-2H3/t15-,16-/m0/s1.
What are the key properties of (5S,6R)-6-(2-bromophenyl)-3,3-dimethyl-5-phenyloxane-2,4-dione?
(5S,6R)-6-(2-bromophenyl)-3,3-dimethyl-5-phenyloxane-2,4-dione has a molecular weight of 373.25 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-(2-bromophenyl)-3,3-dimethyl-5-phenyloxane-2,4-dione is sourced from PubChem (CID 7347218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).