2,16-dimethyl-15-[6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol

C27H39F7O2 — CID 76729873

About 2,16-dimethyl-15-[6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol

2,16-dimethyl-15-[6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol (PubChem CID 76729873) has the molecular formula C27H39F7O2 and a molecular weight of 528.59 g/mol. Its IUPAC name is 2,16-dimethyl-15-[6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol.

Molecular Properties

• Compound Name: 2,16-dimethyl-15-[6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
• PubChem CID: 76729873
• Molecular Formula: C27H39F7O2
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.28
• IUPAC Name: 2,16-dimethyl-15-[6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
• SMILES: CC(CCCC(F)(C(F)(F)F)C(F)(F)F)C1CCC2C3CC4OC45CC(O)CCC5(C)C3CCC12C
• InChI: InChI=1S/C27H39F7O2/c1-15(5-4-10-25(28,26(29,30)31)27(32,33)34)18-6-7-19-17-13-21-24(36-21)14-16(35)8-12-23(24,3)20(17)9-11-22(18,19)2/h15-21,35H,4-14H2,1-3H3
• InChIKey: HYKMGIMCEAITDZ-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 32.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,16-dimethyl-15-[6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?

The IUPAC name of 2,16-dimethyl-15-[6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol (CID 76729873) is 2,16-dimethyl-15-[6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol.

What is the SMILES notation for 2,16-dimethyl-15-[6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?

The canonical SMILES for 2,16-dimethyl-15-[6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol is CC(CCCC(F)(C(F)(F)F)C(F)(F)F)C1CCC2C3CC4OC45CC(O)CCC5(C)C3CCC12C.

What is the InChIKey of 2,16-dimethyl-15-[6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?

The InChIKey is HYKMGIMCEAITDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F7O2/c1-15(5-4-10-25(28,26(29,30)31)27(32,33)34)18-6-7-19-17-13-21-24(36-21)14-16(35)8-12-23(24,3)20(17)9-11-22(18,19)2/h15-21,35H,4-14H2,1-3H3.

What are the key properties of 2,16-dimethyl-15-[6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?

2,16-dimethyl-15-[6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol has a molecular weight of 528.59 g/mol, XLogP of 7.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,16-dimethyl-15-[6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol is sourced from PubChem (CID 76729873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).