(5S)-5-(4-bromophenyl)-3,3-dimethyloxolan-2-one

C12H13BrO2 — CID 155935062

IUPAC(5S)-5-(4-bromophenyl)-3,3-dimethyloxolan-2-one
SMILESCC1(C)C[C@@H](c2ccc(Br)cc2)OC1=O
InChIInChI=1S/C12H13BrO2/c1-12(2)7-10(15-11(12)14)8-3-5-9(13)6-4-8/h3-6,10H,7H2,1-2H3/t10-/m0/s1
InChIKeyWCDYDRJGHLILIS-JTQLQIEISA-N
MW269.14 g/mol
LogP3.46
Rot. Bonds1

About (5S)-5-(4-bromophenyl)-3,3-dimethyloxolan-2-one

(5S)-5-(4-bromophenyl)-3,3-dimethyloxolan-2-one (PubChem CID 155935062) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is (5S)-5-(4-bromophenyl)-3,3-dimethyloxolan-2-one.

Molecular Properties

Compound Name(5S)-5-(4-bromophenyl)-3,3-dimethyloxolan-2-one
PubChem CID155935062
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name(5S)-5-(4-bromophenyl)-3,3-dimethyloxolan-2-one
SMILESCC1(C)C[C@@H](c2ccc(Br)cc2)OC1=O
InChIInChI=1S/C12H13BrO2/c1-12(2)7-10(15-11(12)14)8-3-5-9(13)6-4-8/h3-6,10H,7H2,1-2H3/t10-/m0/s1
InChIKeyWCDYDRJGHLILIS-JTQLQIEISA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-bromophenyl)-3,3-dimethyloxolan-2-one?
The IUPAC name of (5S)-5-(4-bromophenyl)-3,3-dimethyloxolan-2-one (CID 155935062) is (5S)-5-(4-bromophenyl)-3,3-dimethyloxolan-2-one.
What is the SMILES notation for (5S)-5-(4-bromophenyl)-3,3-dimethyloxolan-2-one?
The canonical SMILES for (5S)-5-(4-bromophenyl)-3,3-dimethyloxolan-2-one is CC1(C)C[C@@H](c2ccc(Br)cc2)OC1=O.
What is the InChIKey of (5S)-5-(4-bromophenyl)-3,3-dimethyloxolan-2-one?
The InChIKey is WCDYDRJGHLILIS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13BrO2/c1-12(2)7-10(15-11(12)14)8-3-5-9(13)6-4-8/h3-6,10H,7H2,1-2H3/t10-/m0/s1.
What are the key properties of (5S)-5-(4-bromophenyl)-3,3-dimethyloxolan-2-one?
(5S)-5-(4-bromophenyl)-3,3-dimethyloxolan-2-one has a molecular weight of 269.14 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-bromophenyl)-3,3-dimethyloxolan-2-one is sourced from PubChem (CID 155935062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).