6-cyclopentyl-6-[2-[3-(1-hydroxyethyl)-4-methoxyphenyl]ethyl]oxane-2,4-dione

C21H28O5 — CID 68865846

IUPAC6-cyclopentyl-6-[2-[3-(1-hydroxyethyl)-4-methoxyphenyl]ethyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1C(C)O
InChIInChI=1S/C21H28O5/c1-14(22)18-11-15(7-8-19(18)25-2)9-10-21(16-5-3-4-6-16)13-17(23)12-20(24)26-21/h7-8,11,14,16,22H,3-6,9-10,12-13H2,1-2H3
InChIKeyPNGQDRVXMCOGNB-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.52
Rot. Bonds6

About 6-cyclopentyl-6-[2-[3-(1-hydroxyethyl)-4-methoxyphenyl]ethyl]oxane-2,4-dione

6-cyclopentyl-6-[2-[3-(1-hydroxyethyl)-4-methoxyphenyl]ethyl]oxane-2,4-dione (PubChem CID 68865846) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-[3-(1-hydroxyethyl)-4-methoxyphenyl]ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-[3-(1-hydroxyethyl)-4-methoxyphenyl]ethyl]oxane-2,4-dione
PubChem CID68865846
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name6-cyclopentyl-6-[2-[3-(1-hydroxyethyl)-4-methoxyphenyl]ethyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1C(C)O
InChIInChI=1S/C21H28O5/c1-14(22)18-11-15(7-8-19(18)25-2)9-10-21(16-5-3-4-6-16)13-17(23)12-20(24)26-21/h7-8,11,14,16,22H,3-6,9-10,12-13H2,1-2H3
InChIKeyPNGQDRVXMCOGNB-UHFFFAOYSA-N
XLogP3.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
CID 11779681
6-[2-(4-acetyl-3-fluorophenyl)ethyl]-6-cyclopentyloxane-2,4-dione
CID 16728719
6-[2-chloro-4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]phenyl]-6-methyloxane-2,4-dione
CID 10388900
6-cyclopentyl-6-[2-(4-hydroxy-3-propylphenyl)ethyl]oxane-2,4-dione
CID 58762314
6-cyclopentyl-6-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]oxane-2,4-dione
CID 58764163
(6R)-6-cyclopentyl-6-[2-(3-fluorophenyl)ethyl]oxane-2,4-dione
CID 141134314
6-cyclopentyl-6-[2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]ethyl]oxane-2,4-dione
CID 58762679
2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenoxy]ethyl-methylcarbamic acid
CID 69055633
6-cyclopentyl-6-[2-(2-ethyl-5-methoxy-4-pyridinyl)ethyl]oxane-2,4-dione
CID 58764056
N-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenyl]methanesulfonamide
CID 58764030
2-[4-[2-(2-cyclohexyl-4,6-dioxooxan-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile
CID 142935262
2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3H-pyran-6-one
CID 54689531

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-[2-[3-(1-hydroxyethyl)-4-methoxyphenyl]ethyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-[3-(1-hydroxyethyl)-4-methoxyphenyl]ethyl]oxane-2,4-dione (CID 68865846) is 6-cyclopentyl-6-[2-[3-(1-hydroxyethyl)-4-methoxyphenyl]ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-[3-(1-hydroxyethyl)-4-methoxyphenyl]ethyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-[3-(1-hydroxyethyl)-4-methoxyphenyl]ethyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1C(C)O.
What is the InChIKey of 6-cyclopentyl-6-[2-[3-(1-hydroxyethyl)-4-methoxyphenyl]ethyl]oxane-2,4-dione?
The InChIKey is PNGQDRVXMCOGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O5/c1-14(22)18-11-15(7-8-19(18)25-2)9-10-21(16-5-3-4-6-16)13-17(23)12-20(24)26-21/h7-8,11,14,16,22H,3-6,9-10,12-13H2,1-2H3.
What are the key properties of 6-cyclopentyl-6-[2-[3-(1-hydroxyethyl)-4-methoxyphenyl]ethyl]oxane-2,4-dione?
6-cyclopentyl-6-[2-[3-(1-hydroxyethyl)-4-methoxyphenyl]ethyl]oxane-2,4-dione has a molecular weight of 360.45 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-[2-[3-(1-hydroxyethyl)-4-methoxyphenyl]ethyl]oxane-2,4-dione is sourced from PubChem (CID 68865846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).