[(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate

C9H14O4 — CID 11412792

IUPAC[(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate
SMILESCC(=O)OC[C@H]1CC(=O)C[C@H]1CO
InChIInChI=1S/C9H14O4/c1-6(11)13-5-8-3-9(12)2-7(8)4-10/h7-8,10H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyUBVHTIZTKZOCKX-JGVFFNPUSA-N
MW186.21 g/mol
LogP0.14
Rot. Bonds3

About [(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate

[(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate (PubChem CID 11412792) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is [(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate
PubChem CID11412792
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name[(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate
SMILESCC(=O)OC[C@H]1CC(=O)C[C@H]1CO
InChIInChI=1S/C9H14O4/c1-6(11)13-5-8-3-9(12)2-7(8)4-10/h7-8,10H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyUBVHTIZTKZOCKX-JGVFFNPUSA-N
XLogP0.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate?
The IUPAC name of [(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate (CID 11412792) is [(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate.
What is the SMILES notation for [(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate?
The canonical SMILES for [(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate is CC(=O)OC[C@H]1CC(=O)C[C@H]1CO.
What is the InChIKey of [(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate?
The InChIKey is UBVHTIZTKZOCKX-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H14O4/c1-6(11)13-5-8-3-9(12)2-7(8)4-10/h7-8,10H,2-5H2,1H3/t7-,8+/m0/s1.
What are the key properties of [(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate?
[(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate has a molecular weight of 186.21 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate is sourced from PubChem (CID 11412792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).