(3R,5R)-5-(4-bromophenyl)-3-methyloxolan-2-one

C11H11BrO2 — CID 125494033

IUPAC(3R,5R)-5-(4-bromophenyl)-3-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](c2ccc(Br)cc2)OC1=O
InChIInChI=1S/C11H11BrO2/c1-7-6-10(14-11(7)13)8-2-4-9(12)5-3-8/h2-5,7,10H,6H2,1H3/t7-,10-/m1/s1
InChIKeyZHGJGEUXGIDFNX-GMSGAONNSA-N
MW255.11 g/mol
LogP3.07
Rot. Bonds1

About (3R,5R)-5-(4-bromophenyl)-3-methyloxolan-2-one

(3R,5R)-5-(4-bromophenyl)-3-methyloxolan-2-one (PubChem CID 125494033) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is (3R,5R)-5-(4-bromophenyl)-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,5R)-5-(4-bromophenyl)-3-methyloxolan-2-one
PubChem CID125494033
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Name(3R,5R)-5-(4-bromophenyl)-3-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](c2ccc(Br)cc2)OC1=O
InChIInChI=1S/C11H11BrO2/c1-7-6-10(14-11(7)13)8-2-4-9(12)5-3-8/h2-5,7,10H,6H2,1H3/t7-,10-/m1/s1
InChIKeyZHGJGEUXGIDFNX-GMSGAONNSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-(4-bromophenyl)-3-methyloxolan-2-one?
The IUPAC name of (3R,5R)-5-(4-bromophenyl)-3-methyloxolan-2-one (CID 125494033) is (3R,5R)-5-(4-bromophenyl)-3-methyloxolan-2-one.
What is the SMILES notation for (3R,5R)-5-(4-bromophenyl)-3-methyloxolan-2-one?
The canonical SMILES for (3R,5R)-5-(4-bromophenyl)-3-methyloxolan-2-one is C[C@@H]1C[C@H](c2ccc(Br)cc2)OC1=O.
What is the InChIKey of (3R,5R)-5-(4-bromophenyl)-3-methyloxolan-2-one?
The InChIKey is ZHGJGEUXGIDFNX-GMSGAONNSA-N. The full InChI is InChI=1S/C11H11BrO2/c1-7-6-10(14-11(7)13)8-2-4-9(12)5-3-8/h2-5,7,10H,6H2,1H3/t7-,10-/m1/s1.
What are the key properties of (3R,5R)-5-(4-bromophenyl)-3-methyloxolan-2-one?
(3R,5R)-5-(4-bromophenyl)-3-methyloxolan-2-one has a molecular weight of 255.11 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-(4-bromophenyl)-3-methyloxolan-2-one is sourced from PubChem (CID 125494033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).