tert-butyl [1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl] carbonate;4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-8-en-3-ol;2-[1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl]oxyacetic acid

C46H61F9O10 — CID 91154610

About tert-butyl [1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl] carbonate;4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-8-en-3-ol;2-[1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl]oxyacetic acid

tert-butyl [1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl] carbonate;4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-8-en-3-ol;2-[1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl]oxyacetic acid (PubChem CID 91154610) has the molecular formula C46H61F9O10 and a molecular weight of 944.97 g/mol. Its IUPAC name is tert-butyl [1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl] carbonate;4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-8-en-3-ol;2-[1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl]oxyacetic acid.

Molecular Properties

• Compound Name: tert-butyl [1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl] carbonate;4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-8-en-3-ol;2-[1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl]oxyacetic acid
• PubChem CID: 91154610
• Molecular Formula: C46H61F9O10
• Molecular Weight: 944.97 g/mol
• Exact Mass: 944.41
• IUPAC Name: tert-butyl [1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl] carbonate;4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-8-en-3-ol;2-[1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl]oxyacetic acid
• SMILES: CC(C)(C)OC(=O)OC(C)(C1CC2C3C=CC(C3)C2C1O)C(F)(F)F.CC(O)(C1CC2C3C=CC(C3)C2C1O)C(F)(F)F.CC(OCC(=O)O)(C1CC2C3C=CC(C3)C2C1O)C(F)(F)F
• InChI: InChI=1S/C18H25F3O4.C15H19F3O4.C13H17F3O2/c1-16(2,3)24-15(23)25-17(4,18(19,20)21)12-8-11-9-5-6-10(7-9)13(11)14(12)22;1-14(15(16,17)18,22-6-11(19)20)10-5-9-7-2-3-8(4-7)12(9)13(10)21;1-12(18,13(14,15)16)9-5-8-6-2-3-7(4-6)10(8)11(9)17/h5-6,9-14,22H,7-8H2,1-4H3;2-3,7-10,12-13,21H,4-6H2,1H3,(H,19,20);2-3,6-11,17-18H,4-5H2,1H3
• InChIKey: RVZGFSVWDYRGFB-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 162.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.97
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl] carbonate;4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-8-en-3-ol;2-[1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl]oxyacetic acid?

The IUPAC name of tert-butyl [1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl] carbonate;4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-8-en-3-ol;2-[1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl]oxyacetic acid (CID 91154610) is tert-butyl [1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl] carbonate;4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-8-en-3-ol;2-[1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl]oxyacetic acid.

What is the SMILES notation for tert-butyl [1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl] carbonate;4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-8-en-3-ol;2-[1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl]oxyacetic acid?

The canonical SMILES for tert-butyl [1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl] carbonate;4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-8-en-3-ol;2-[1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl]oxyacetic acid is CC(C)(C)OC(=O)OC(C)(C1CC2C3C=CC(C3)C2C1O)C(F)(F)F.CC(O)(C1CC2C3C=CC(C3)C2C1O)C(F)(F)F.CC(OCC(=O)O)(C1CC2C3C=CC(C3)C2C1O)C(F)(F)F.

What is the InChIKey of tert-butyl [1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl] carbonate;4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-8-en-3-ol;2-[1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl]oxyacetic acid?

The InChIKey is RVZGFSVWDYRGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O4.C15H19F3O4.C13H17F3O2/c1-16(2,3)24-15(23)25-17(4,18(19,20)21)12-8-11-9-5-6-10(7-9)13(11)14(12)22;1-14(15(16,17)18,22-6-11(19)20)10-5-9-7-2-3-8(4-7)12(9)13(10)21;1-12(18,13(14,15)16)9-5-8-6-2-3-7(4-6)10(8)11(9)17/h5-6,9-14,22H,7-8H2,1-4H3;2-3,7-10,12-13,21H,4-6H2,1H3,(H,19,20);2-3,6-11,17-18H,4-5H2,1H3.

What are the key properties of tert-butyl [1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl] carbonate;4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-8-en-3-ol;2-[1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl]oxyacetic acid?

tert-butyl [1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl] carbonate;4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-8-en-3-ol;2-[1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl]oxyacetic acid has a molecular weight of 944.97 g/mol, XLogP of 8.42, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl] carbonate;4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-8-en-3-ol;2-[1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl]oxyacetic acid is sourced from PubChem (CID 91154610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).