[(5S)-5-hydroxy-4-oxocyclohex-2-en-1-yl] acetate

C8H10O4 — CID 135026380

IUPAC[(5S)-5-hydroxy-4-oxocyclohex-2-en-1-yl] acetate
SMILESCC(=O)OC1C=CC(=O)[C@@H](O)C1
InChIInChI=1S/C8H10O4/c1-5(9)12-6-2-3-7(10)8(11)4-6/h2-3,6,8,11H,4H2,1H3/t6?,8-/m0/s1
InChIKeyOLCNOVNIILMHML-XDKWHASVSA-N
MW170.16 g/mol
LogP-0.19
Rot. Bonds1

About [(5S)-5-hydroxy-4-oxocyclohex-2-en-1-yl] acetate

[(5S)-5-hydroxy-4-oxocyclohex-2-en-1-yl] acetate (PubChem CID 135026380) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is [(5S)-5-hydroxy-4-oxocyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(5S)-5-hydroxy-4-oxocyclohex-2-en-1-yl] acetate
PubChem CID135026380
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name[(5S)-5-hydroxy-4-oxocyclohex-2-en-1-yl] acetate
SMILESCC(=O)OC1C=CC(=O)[C@@H](O)C1
InChIInChI=1S/C8H10O4/c1-5(9)12-6-2-3-7(10)8(11)4-6/h2-3,6,8,11H,4H2,1H3/t6?,8-/m0/s1
InChIKeyOLCNOVNIILMHML-XDKWHASVSA-N
XLogP-0.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-hydroxy-4-oxocyclohex-2-en-1-yl] acetate?
The IUPAC name of [(5S)-5-hydroxy-4-oxocyclohex-2-en-1-yl] acetate (CID 135026380) is [(5S)-5-hydroxy-4-oxocyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(5S)-5-hydroxy-4-oxocyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(5S)-5-hydroxy-4-oxocyclohex-2-en-1-yl] acetate is CC(=O)OC1C=CC(=O)[C@@H](O)C1.
What is the InChIKey of [(5S)-5-hydroxy-4-oxocyclohex-2-en-1-yl] acetate?
The InChIKey is OLCNOVNIILMHML-XDKWHASVSA-N. The full InChI is InChI=1S/C8H10O4/c1-5(9)12-6-2-3-7(10)8(11)4-6/h2-3,6,8,11H,4H2,1H3/t6?,8-/m0/s1.
What are the key properties of [(5S)-5-hydroxy-4-oxocyclohex-2-en-1-yl] acetate?
[(5S)-5-hydroxy-4-oxocyclohex-2-en-1-yl] acetate has a molecular weight of 170.16 g/mol, XLogP of -0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-hydroxy-4-oxocyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 135026380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).