2-[1,3-benzodioxol-5-yl-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one

C20H20O6 — CID 618346

IUPAC2-[1,3-benzodioxol-5-yl-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20O6/c21-12-3-1-4-13(22)19(12)18(20-14(23)5-2-6-15(20)24)11-7-8-16-17(9-11)26-10-25-16/h7-9,18,21,23H,1-6,10H2
InChIKeyZTRJHWATVXVSHP-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.63
Rot. Bonds3

About 2-[1,3-benzodioxol-5-yl-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one

2-[1,3-benzodioxol-5-yl-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 618346) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID618346
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name2-[1,3-benzodioxol-5-yl-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20O6/c21-12-3-1-4-13(22)19(12)18(20-14(23)5-2-6-15(20)24)11-7-8-16-17(9-11)26-10-25-16/h7-9,18,21,23H,1-6,10H2
InChIKeyZTRJHWATVXVSHP-UHFFFAOYSA-N
XLogP3.63
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1,3-benzodioxol-5-yl-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one 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

2-[1,3-benzodioxol-5-yl-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 3834914
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
1,3-benzodioxol-5-yl(bromo)methanol
CID 141431420
3-[1,3-benzodioxol-5-yl-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-4-hydroxy-1,6-dimethylpyridin-2-one
CID 54692781
1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol
CID 12779709
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
1,3-benzodioxol-5-yl(dimethylamino)methanol
CID 116909534
2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde
CID 174358581
(2S)-2-azaniumyl-2-(1,3-benzodioxol-5-yl)acetate
CID 7021269
1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one
CID 116860043
2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid
CID 22326283
1,3-benzodioxol-5-yl(cycloheptyl)methanol
CID 82929316

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[1,3-benzodioxol-5-yl-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one (CID 618346) is 2-[1,3-benzodioxol-5-yl-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one is O=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is ZTRJHWATVXVSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6/c21-12-3-1-4-13(22)19(12)18(20-14(23)5-2-6-15(20)24)11-7-8-16-17(9-11)26-10-25-16/h7-9,18,21,23H,1-6,10H2.
What are the key properties of 2-[1,3-benzodioxol-5-yl-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one?
2-[1,3-benzodioxol-5-yl-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 356.37 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-yl-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 618346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).