(3R)-3-(2-fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione

C18H21FO3 — CID 706112

IUPAC(3R)-3-(2-fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione
SMILESCC1(C)C(=O)C2(CCCCC2)C(=O)O[C@H]1c1ccccc1F
InChIInChI=1S/C18H21FO3/c1-17(2)14(12-8-4-5-9-13(12)19)22-16(21)18(15(17)20)10-6-3-7-11-18/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3/t14-/m0/s1
InChIKeyNHDZMXWTCNFYCM-AWEZNQCLSA-N
MW304.36 g/mol
LogP3.97
Rot. Bonds1

About (3R)-3-(2-fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione

(3R)-3-(2-fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione (PubChem CID 706112) has the molecular formula C18H21FO3 and a molecular weight of 304.36 g/mol. Its IUPAC name is (3R)-3-(2-fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione.

Molecular Properties

Compound Name(3R)-3-(2-fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione
PubChem CID706112
Molecular FormulaC18H21FO3
Molecular Weight304.36 g/mol
Exact Mass304.15
IUPAC Name(3R)-3-(2-fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione
SMILESCC1(C)C(=O)C2(CCCCC2)C(=O)O[C@H]1c1ccccc1F
InChIInChI=1S/C18H21FO3/c1-17(2)14(12-8-4-5-9-13(12)19)22-16(21)18(15(17)20)10-6-3-7-11-18/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3/t14-/m0/s1
InChIKeyNHDZMXWTCNFYCM-AWEZNQCLSA-N
XLogP3.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-3-(2-fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione?
The IUPAC name of (3R)-3-(2-fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione (CID 706112) is (3R)-3-(2-fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione.
What is the SMILES notation for (3R)-3-(2-fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione?
The canonical SMILES for (3R)-3-(2-fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione is CC1(C)C(=O)C2(CCCCC2)C(=O)O[C@H]1c1ccccc1F.
What is the InChIKey of (3R)-3-(2-fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione?
The InChIKey is NHDZMXWTCNFYCM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21FO3/c1-17(2)14(12-8-4-5-9-13(12)19)22-16(21)18(15(17)20)10-6-3-7-11-18/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of (3R)-3-(2-fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione?
(3R)-3-(2-fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione has a molecular weight of 304.36 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione is sourced from PubChem (CID 706112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).