(2R,3R,4S)-3-acetyl-2-hydroxy-2-methyl-4-propan-2-ylcyclopentan-1-one

C11H18O3 — CID 154714618

IUPAC(2R,3R,4S)-3-acetyl-2-hydroxy-2-methyl-4-propan-2-ylcyclopentan-1-one
SMILESCC(=O)[C@@H]1[C@H](C(C)C)CC(=O)[C@]1(C)O
InChIInChI=1S/C11H18O3/c1-6(2)8-5-9(13)11(4,14)10(8)7(3)12/h6,8,10,14H,5H2,1-4H3/t8-,10+,11-/m0/s1
InChIKeyOEZKJJCCSQMXIW-GDPRMGEGSA-N
MW198.26 g/mol
LogP1.19
Rot. Bonds2

About (2R,3R,4S)-3-acetyl-2-hydroxy-2-methyl-4-propan-2-ylcyclopentan-1-one

(2R,3R,4S)-3-acetyl-2-hydroxy-2-methyl-4-propan-2-ylcyclopentan-1-one (PubChem CID 154714618) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetyl-2-hydroxy-2-methyl-4-propan-2-ylcyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetyl-2-hydroxy-2-methyl-4-propan-2-ylcyclopentan-1-one
PubChem CID154714618
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(2R,3R,4S)-3-acetyl-2-hydroxy-2-methyl-4-propan-2-ylcyclopentan-1-one
SMILESCC(=O)[C@@H]1[C@H](C(C)C)CC(=O)[C@]1(C)O
InChIInChI=1S/C11H18O3/c1-6(2)8-5-9(13)11(4,14)10(8)7(3)12/h6,8,10,14H,5H2,1-4H3/t8-,10+,11-/m0/s1
InChIKeyOEZKJJCCSQMXIW-GDPRMGEGSA-N
XLogP1.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetyl-2-hydroxy-2-methyl-4-propan-2-ylcyclopentan-1-one?
The IUPAC name of (2R,3R,4S)-3-acetyl-2-hydroxy-2-methyl-4-propan-2-ylcyclopentan-1-one (CID 154714618) is (2R,3R,4S)-3-acetyl-2-hydroxy-2-methyl-4-propan-2-ylcyclopentan-1-one.
What is the SMILES notation for (2R,3R,4S)-3-acetyl-2-hydroxy-2-methyl-4-propan-2-ylcyclopentan-1-one?
The canonical SMILES for (2R,3R,4S)-3-acetyl-2-hydroxy-2-methyl-4-propan-2-ylcyclopentan-1-one is CC(=O)[C@@H]1[C@H](C(C)C)CC(=O)[C@]1(C)O.
What is the InChIKey of (2R,3R,4S)-3-acetyl-2-hydroxy-2-methyl-4-propan-2-ylcyclopentan-1-one?
The InChIKey is OEZKJJCCSQMXIW-GDPRMGEGSA-N. The full InChI is InChI=1S/C11H18O3/c1-6(2)8-5-9(13)11(4,14)10(8)7(3)12/h6,8,10,14H,5H2,1-4H3/t8-,10+,11-/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetyl-2-hydroxy-2-methyl-4-propan-2-ylcyclopentan-1-one?
(2R,3R,4S)-3-acetyl-2-hydroxy-2-methyl-4-propan-2-ylcyclopentan-1-one has a molecular weight of 198.26 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetyl-2-hydroxy-2-methyl-4-propan-2-ylcyclopentan-1-one is sourced from PubChem (CID 154714618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).