(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C25H33F3O5 — CID 10695688

About (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 10695688) has the molecular formula C25H33F3O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

• Compound Name: (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• PubChem CID: 10695688
• Molecular Formula: C25H33F3O5
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.23
• IUPAC Name: (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• SMILES: C[C@H]1[C@@H](CCOCc2ccc(C(F)(F)F)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
• InChI: InChI=1S/C25H33F3O5/c1-15-4-9-20-16(2)21(11-13-29-14-17-5-7-18(8-6-17)25(26,27)28)30-22-24(20)19(15)10-12-23(3,31-22)32-33-24/h5-8,15-16,19-22H,4,9-14H2,1-3H3/t15-,16-,19+,20+,21-,22-,23+,24-/m1/s1
• InChIKey: GKFBQFHKGLDBCM-MOAHKDJASA-N
• XLogP: 5.86
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The IUPAC name of (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 10695688) is (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

What is the SMILES notation for (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The canonical SMILES for (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@H]1[C@@H](CCOCc2ccc(C(F)(F)F)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.

What is the InChIKey of (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The InChIKey is GKFBQFHKGLDBCM-MOAHKDJASA-N. The full InChI is InChI=1S/C25H33F3O5/c1-15-4-9-20-16(2)21(11-13-29-14-17-5-7-18(8-6-17)25(26,27)28)30-22-24(20)19(15)10-12-23(3,31-22)32-33-24/h5-8,15-16,19-22H,4,9-14H2,1-3H3/t15-,16-,19+,20+,21-,22-,23+,24-/m1/s1.

What are the key properties of (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 470.53 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 10695688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).