3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-phenylethyl]cyclohex-2-en-1-one

C20H22O4 — CID 171979446

IUPAC3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-phenylethyl]cyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1C(Cc1ccccc1)C1=C(O)CCCC1=O
InChIInChI=1S/C20H22O4/c21-15-8-4-9-16(22)19(15)14(12-13-6-2-1-3-7-13)20-17(23)10-5-11-18(20)24/h1-3,6-7,14,21,23H,4-5,8-12H2
InChIKeyOLCNFEAWSPQWHC-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.98
Rot. Bonds4

About 3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-phenylethyl]cyclohex-2-en-1-one

3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-phenylethyl]cyclohex-2-en-1-one (PubChem CID 171979446) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-phenylethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-phenylethyl]cyclohex-2-en-1-one
PubChem CID171979446
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-phenylethyl]cyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1C(Cc1ccccc1)C1=C(O)CCCC1=O
InChIInChI=1S/C20H22O4/c21-15-8-4-9-16(22)19(15)14(12-13-6-2-1-3-7-13)20-17(23)10-5-11-18(20)24/h1-3,6-7,14,21,23H,4-5,8-12H2
InChIKeyOLCNFEAWSPQWHC-UHFFFAOYSA-N
XLogP3.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-phenylethyl]cyclohex-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

3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-phenylmethyl]cyclohex-2-en-1-one
CID 830732
3-hydroxy-2-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one
CID 151243399
2-(benzenesulfonyl)-3-hydroxycyclohex-2-en-1-one
CID 171976153
2-(C-benzylsulfonyl-N-methylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one
CID 135719211
2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid
CID 43446699
2-(1-hydroxy-3-phenylpropylidene)cyclohexane-1,3-dione
CID 86081854
2-[(2-hydroxy-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]cyclohexane-1,3-dione
CID 171982319
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]azepane-2,7-dione
CID 107861522
1-(2-methyl-3-phenylpropanoyl)-2,3-dihydroquinolin-4-one
CID 110612558
(2S)-2-(2,6-dioxopiperidin-1-yl)-3-phenylpropanal
CID 173472784
3-amino-2-benzylcyclohex-2-en-1-one
CID 11206449
(2R)-2-[(1-aminocyclopentanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869046

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-phenylethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-phenylethyl]cyclohex-2-en-1-one (CID 171979446) is 3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-phenylethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-phenylethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-phenylethyl]cyclohex-2-en-1-one is O=C1CCCC(O)=C1C(Cc1ccccc1)C1=C(O)CCCC1=O.
What is the InChIKey of 3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-phenylethyl]cyclohex-2-en-1-one?
The InChIKey is OLCNFEAWSPQWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c21-15-8-4-9-16(22)19(15)14(12-13-6-2-1-3-7-13)20-17(23)10-5-11-18(20)24/h1-3,6-7,14,21,23H,4-5,8-12H2.
What are the key properties of 3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-phenylethyl]cyclohex-2-en-1-one?
3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-phenylethyl]cyclohex-2-en-1-one has a molecular weight of 326.39 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-phenylethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 171979446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).