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]oxolane-2,5-dione

C22H26F6O4 — CID 23542952

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]oxolane-2,5-dione
SMILESCC1C(=O)OC(=O)C1C1C(C)C2CC1C1C3CC(CC3CC(O)(C(F)(F)F)C(F)(F)F)C21
InChIInChI=1S/C22H26F6O4/c1-7-11-5-13(14(7)15-8(2)18(29)32-19(15)30)17-12-4-9(16(11)17)3-10(12)6-20(31,21(23,24)25)22(26,27)28/h7-17,31H,3-6H2,1-2H3
InChIKeyODTUPXCWTVVRSW-UHFFFAOYSA-N
MW468.43 g/mol
LogP4.36
Rot. Bonds3

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]oxolane-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]oxolane-2,5-dione (PubChem CID 23542952) has the molecular formula C22H26F6O4 and a molecular weight of 468.43 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]oxolane-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]oxolane-2,5-dione
PubChem CID23542952
Molecular FormulaC22H26F6O4
Molecular Weight468.43 g/mol
Exact Mass468.17
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]oxolane-2,5-dione
SMILESCC1C(=O)OC(=O)C1C1C(C)C2CC1C1C3CC(CC3CC(O)(C(F)(F)F)C(F)(F)F)C21
InChIInChI=1S/C22H26F6O4/c1-7-11-5-13(14(7)15-8(2)18(29)32-19(15)30)17-12-4-9(16(11)17)3-10(12)6-20(31,21(23,24)25)22(26,27)28/h7-17,31H,3-6H2,1-2H3
InChIKeyODTUPXCWTVVRSW-UHFFFAOYSA-N
XLogP4.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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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]oxolane-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]oxolane-2,5-dione (CID 23542952) 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]oxolane-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]oxolane-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]oxolane-2,5-dione is CC1C(=O)OC(=O)C1C1C(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]oxolane-2,5-dione?
The InChIKey is ODTUPXCWTVVRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F6O4/c1-7-11-5-13(14(7)15-8(2)18(29)32-19(15)30)17-12-4-9(16(11)17)3-10(12)6-20(31,21(23,24)25)22(26,27)28/h7-17,31H,3-6H2,1-2H3.
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]oxolane-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]oxolane-2,5-dione has a molecular weight of 468.43 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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]oxolane-2,5-dione is sourced from PubChem (CID 23542952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).