3-methyl-4-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]hexane-2,5-dione

C24H32F6O3 — CID 23542953

IUPAC3-methyl-4-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]hexane-2,5-dione
SMILESCC(=O)C(C)C(C(C)=O)C1C(C)C2CC1C1C3CC(CC3CC(O)(C(F)(F)F)C(F)(F)F)C21
InChIInChI=1S/C24H32F6O3/c1-9(11(3)31)18(12(4)32)19-10(2)15-7-17(19)21-16-6-13(20(15)21)5-14(16)8-22(33,23(25,26)27)24(28,29)30/h9-10,13-21,33H,5-8H2,1-4H3
InChIKeyCJNJYUQLGRSQQX-UHFFFAOYSA-N
MW482.51 g/mol
LogP5.45
Rot. Bonds6

About 3-methyl-4-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]hexane-2,5-dione

3-methyl-4-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]hexane-2,5-dione (PubChem CID 23542953) has the molecular formula C24H32F6O3 and a molecular weight of 482.51 g/mol. Its IUPAC name is 3-methyl-4-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]hexane-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]hexane-2,5-dione
PubChem CID23542953
Molecular FormulaC24H32F6O3
Molecular Weight482.51 g/mol
Exact Mass482.23
IUPAC Name3-methyl-4-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]hexane-2,5-dione
SMILESCC(=O)C(C)C(C(C)=O)C1C(C)C2CC1C1C3CC(CC3CC(O)(C(F)(F)F)C(F)(F)F)C21
InChIInChI=1S/C24H32F6O3/c1-9(11(3)31)18(12(4)32)19-10(2)15-7-17(19)21-16-6-13(20(15)21)5-14(16)8-22(33,23(25,26)27)24(28,29)30/h9-10,13-21,33H,5-8H2,1-4H3
InChIKeyCJNJYUQLGRSQQX-UHFFFAOYSA-N
XLogP5.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze 3-methyl-4-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]hexane-2,5-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 3-methyl-4-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]hexane-2,5-dione?
The IUPAC name of 3-methyl-4-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]hexane-2,5-dione (CID 23542953) is 3-methyl-4-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]hexane-2,5-dione.
What is the SMILES notation for 3-methyl-4-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]hexane-2,5-dione?
The canonical SMILES for 3-methyl-4-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]hexane-2,5-dione is CC(=O)C(C)C(C(C)=O)C1C(C)C2CC1C1C3CC(CC3CC(O)(C(F)(F)F)C(F)(F)F)C21.
What is the InChIKey of 3-methyl-4-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]hexane-2,5-dione?
The InChIKey is CJNJYUQLGRSQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F6O3/c1-9(11(3)31)18(12(4)32)19-10(2)15-7-17(19)21-16-6-13(20(15)21)5-14(16)8-22(33,23(25,26)27)24(28,29)30/h9-10,13-21,33H,5-8H2,1-4H3.
What are the key properties of 3-methyl-4-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]hexane-2,5-dione?
3-methyl-4-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]hexane-2,5-dione has a molecular weight of 482.51 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]hexane-2,5-dione is sourced from PubChem (CID 23542953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).