[(1S,2S,6R)-2,6-dihydroxy-5-oxocyclohex-3-en-1-yl] acetate

C8H10O5 — CID 10750036

IUPAC[(1S,2S,6R)-2,6-dihydroxy-5-oxocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](O)C=CC(=O)[C@@H]1O
InChIInChI=1S/C8H10O5/c1-4(9)13-8-6(11)3-2-5(10)7(8)12/h2-3,6-8,11-12H,1H3/t6-,7-,8-/m0/s1
InChIKeyFGXMMKRCYGHJOE-FXQIFTODSA-N
MW186.16 g/mol
LogP-1.22
Rot. Bonds1

About [(1S,2S,6R)-2,6-dihydroxy-5-oxocyclohex-3-en-1-yl] acetate

[(1S,2S,6R)-2,6-dihydroxy-5-oxocyclohex-3-en-1-yl] acetate (PubChem CID 10750036) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is [(1S,2S,6R)-2,6-dihydroxy-5-oxocyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,6R)-2,6-dihydroxy-5-oxocyclohex-3-en-1-yl] acetate
PubChem CID10750036
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name[(1S,2S,6R)-2,6-dihydroxy-5-oxocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](O)C=CC(=O)[C@@H]1O
InChIInChI=1S/C8H10O5/c1-4(9)13-8-6(11)3-2-5(10)7(8)12/h2-3,6-8,11-12H,1H3/t6-,7-,8-/m0/s1
InChIKeyFGXMMKRCYGHJOE-FXQIFTODSA-N
XLogP-1.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,2S,6R)-2,6-dihydroxy-5-oxocyclohex-3-en-1-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Daucic acid
CID 5316316
(3E,5S,6R,9E,14R)-5-hydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8,11-trione
CID 11608885
Theissenolactone C
CID 56593440
[(1S,5R,6R)-5,6-dihydroxy-3-(hydroxymethyl)-4-oxocyclohex-2-en-1-yl] acetate
CID 134154781
tan-2483A
CID 9859151
Stagonolide
CID 23583137
Grahamimycin A
CID 6441867
(2R,3R,7R,7aR)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one
CID 56593441
[(1R,5S,6S)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] acetate
CID 134157132
(1S,5S,9E,11S,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo(9.3.1)pentadeca-9,12-dien-3-one
CID 24766620
14-Hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-9,12-dien-3-one
CID 162870168
2-Cyclopenten-1-one, 5-((acetyloxy)methyl)-4,5-dihydroxy-, (4S-cis)-
CID 3044301

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R)-2,6-dihydroxy-5-oxocyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,2S,6R)-2,6-dihydroxy-5-oxocyclohex-3-en-1-yl] acetate (CID 10750036) is [(1S,2S,6R)-2,6-dihydroxy-5-oxocyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,2S,6R)-2,6-dihydroxy-5-oxocyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,2S,6R)-2,6-dihydroxy-5-oxocyclohex-3-en-1-yl] acetate is CC(=O)O[C@H]1[C@@H](O)C=CC(=O)[C@@H]1O.
What is the InChIKey of [(1S,2S,6R)-2,6-dihydroxy-5-oxocyclohex-3-en-1-yl] acetate?
The InChIKey is FGXMMKRCYGHJOE-FXQIFTODSA-N. The full InChI is InChI=1S/C8H10O5/c1-4(9)13-8-6(11)3-2-5(10)7(8)12/h2-3,6-8,11-12H,1H3/t6-,7-,8-/m0/s1.
What are the key properties of [(1S,2S,6R)-2,6-dihydroxy-5-oxocyclohex-3-en-1-yl] acetate?
[(1S,2S,6R)-2,6-dihydroxy-5-oxocyclohex-3-en-1-yl] acetate has a molecular weight of 186.16 g/mol, XLogP of -1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R)-2,6-dihydroxy-5-oxocyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 10750036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).