6-cyclopentyl-6-[2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]ethyl]oxane-2,4-dione

C22H29FO4 — CID 58762679

IUPAC6-cyclopentyl-6-[2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]ethyl]oxane-2,4-dione
SMILESCC(C)(CO)c1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1F
InChIInChI=1S/C22H29FO4/c1-21(2,14-24)18-8-7-15(11-19(18)23)9-10-22(16-5-3-4-6-16)13-17(25)12-20(26)27-22/h7-8,11,16,24H,3-6,9-10,12-14H2,1-2H3
InChIKeyRFUGZGPDLDRXSE-UHFFFAOYSA-N
MW376.47 g/mol
LogP3.86
Rot. Bonds6

About 6-cyclopentyl-6-[2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]ethyl]oxane-2,4-dione

6-cyclopentyl-6-[2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]ethyl]oxane-2,4-dione (PubChem CID 58762679) has the molecular formula C22H29FO4 and a molecular weight of 376.47 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]ethyl]oxane-2,4-dione
PubChem CID58762679
Molecular FormulaC22H29FO4
Molecular Weight376.47 g/mol
Exact Mass376.20
IUPAC Name6-cyclopentyl-6-[2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]ethyl]oxane-2,4-dione
SMILESCC(C)(CO)c1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1F
InChIInChI=1S/C22H29FO4/c1-21(2,14-24)18-8-7-15(11-19(18)23)9-10-22(16-5-3-4-6-16)13-17(25)12-20(26)27-22/h7-8,11,16,24H,3-6,9-10,12-14H2,1-2H3
InChIKeyRFUGZGPDLDRXSE-UHFFFAOYSA-N
XLogP3.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-[2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]ethyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]ethyl]oxane-2,4-dione (CID 58762679) is 6-cyclopentyl-6-[2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]ethyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]ethyl]oxane-2,4-dione is CC(C)(CO)c1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1F.
What is the InChIKey of 6-cyclopentyl-6-[2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]ethyl]oxane-2,4-dione?
The InChIKey is RFUGZGPDLDRXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FO4/c1-21(2,14-24)18-8-7-15(11-19(18)23)9-10-22(16-5-3-4-6-16)13-17(25)12-20(26)27-22/h7-8,11,16,24H,3-6,9-10,12-14H2,1-2H3.
What are the key properties of 6-cyclopentyl-6-[2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]ethyl]oxane-2,4-dione?
6-cyclopentyl-6-[2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]ethyl]oxane-2,4-dione has a molecular weight of 376.47 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-[2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]ethyl]oxane-2,4-dione is sourced from PubChem (CID 58762679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).