(3R,4S)-4-(4-chlorophenyl)-3-ethyloxolan-2-one

C12H13ClO2 — CID 125475706

IUPAC(3R,4S)-4-(4-chlorophenyl)-3-ethyloxolan-2-one
SMILESCC[C@H]1C(=O)OC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO2/c1-2-10-11(7-15-12(10)14)8-3-5-9(13)6-4-8/h3-6,10-11H,2,7H2,1H3/t10-,11-/m1/s1
InChIKeyAOJBUJVVEJKLPE-GHMZBOCLSA-N
MW224.69 g/mol
LogP3.01
Rot. Bonds2

About (3R,4S)-4-(4-chlorophenyl)-3-ethyloxolan-2-one

(3R,4S)-4-(4-chlorophenyl)-3-ethyloxolan-2-one (PubChem CID 125475706) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is (3R,4S)-4-(4-chlorophenyl)-3-ethyloxolan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(4-chlorophenyl)-3-ethyloxolan-2-one
PubChem CID125475706
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name(3R,4S)-4-(4-chlorophenyl)-3-ethyloxolan-2-one
SMILESCC[C@H]1C(=O)OC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO2/c1-2-10-11(7-15-12(10)14)8-3-5-9(13)6-4-8/h3-6,10-11H,2,7H2,1H3/t10-,11-/m1/s1
InChIKeyAOJBUJVVEJKLPE-GHMZBOCLSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-chlorophenyl)-3-ethyloxolan-2-one?
The IUPAC name of (3R,4S)-4-(4-chlorophenyl)-3-ethyloxolan-2-one (CID 125475706) is (3R,4S)-4-(4-chlorophenyl)-3-ethyloxolan-2-one.
What is the SMILES notation for (3R,4S)-4-(4-chlorophenyl)-3-ethyloxolan-2-one?
The canonical SMILES for (3R,4S)-4-(4-chlorophenyl)-3-ethyloxolan-2-one is CC[C@H]1C(=O)OC[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3R,4S)-4-(4-chlorophenyl)-3-ethyloxolan-2-one?
The InChIKey is AOJBUJVVEJKLPE-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-2-10-11(7-15-12(10)14)8-3-5-9(13)6-4-8/h3-6,10-11H,2,7H2,1H3/t10-,11-/m1/s1.
What are the key properties of (3R,4S)-4-(4-chlorophenyl)-3-ethyloxolan-2-one?
(3R,4S)-4-(4-chlorophenyl)-3-ethyloxolan-2-one has a molecular weight of 224.69 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-chlorophenyl)-3-ethyloxolan-2-one is sourced from PubChem (CID 125475706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).