3-acetyl-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione

C22H28O6 — CID 16728838

IUPAC3-acetyl-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(C(C)=O)C(=O)O2)c(OC)c1
InChIInChI=1S/C22H28O6/c1-14(23)20-18(24)13-22(28-21(20)25,16-6-4-5-7-16)11-10-15-8-9-17(26-2)12-19(15)27-3/h8-9,12,16,20H,4-7,10-11,13H2,1-3H3
InChIKeySMOZQNMAQVHBBE-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.29
Rot. Bonds7

About 3-acetyl-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione

3-acetyl-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione (PubChem CID 16728838) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is 3-acetyl-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name3-acetyl-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione
PubChem CID16728838
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name3-acetyl-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(C(C)=O)C(=O)O2)c(OC)c1
InChIInChI=1S/C22H28O6/c1-14(23)20-18(24)13-22(28-21(20)25,16-6-4-5-7-16)11-10-15-8-9-17(26-2)12-19(15)27-3/h8-9,12,16,20H,4-7,10-11,13H2,1-3H3
InChIKeySMOZQNMAQVHBBE-UHFFFAOYSA-N
XLogP3.29
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione
CID 16728700
6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
CID 91319469
2-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexane-1,3-dione
CID 165345675
N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide
CID 17474203
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione
CID 90775823
2-(2,4-dimethoxyphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79028156
methyl 4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]benzoate
CID 102263191
N-[2-(2,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 115191281
2-cyclopentyl-2-[2-(2,4-dimethoxy-5-methylphenyl)ethyl]-4-hydroxy-5-(1,3-thiazol-2-ylsulfanyl)-3H-pyran-6-one
CID 142828012
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 91380619
3-amino-N-[[1-[(2,4-dimethoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911553
N-acetyl-3-(2,4-dimethoxyphenyl)propanamide
CID 171779335

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 3-acetyl-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione (CID 16728838) is 3-acetyl-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 3-acetyl-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 3-acetyl-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(C(C)=O)C(=O)O2)c(OC)c1.
What is the InChIKey of 3-acetyl-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione?
The InChIKey is SMOZQNMAQVHBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6/c1-14(23)20-18(24)13-22(28-21(20)25,16-6-4-5-7-16)11-10-15-8-9-17(26-2)12-19(15)27-3/h8-9,12,16,20H,4-7,10-11,13H2,1-3H3.
What are the key properties of 3-acetyl-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione?
3-acetyl-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione has a molecular weight of 388.46 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 16728838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).