2,9,9-trimethyl-4-[(2R)-1,1,1-trifluorooct-7-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

C18H28BF3O2 — CID 143689935

About 2,9,9-trimethyl-4-[(2R)-1,1,1-trifluorooct-7-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

2,9,9-trimethyl-4-[(2R)-1,1,1-trifluorooct-7-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 143689935) has the molecular formula C18H28BF3O2 and a molecular weight of 344.23 g/mol. Its IUPAC name is 2,9,9-trimethyl-4-[(2R)-1,1,1-trifluorooct-7-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

• Compound Name: 2,9,9-trimethyl-4-[(2R)-1,1,1-trifluorooct-7-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
• PubChem CID: 143689935
• Molecular Formula: C18H28BF3O2
• Molecular Weight: 344.23 g/mol
• Exact Mass: 344.21
• IUPAC Name: 2,9,9-trimethyl-4-[(2R)-1,1,1-trifluorooct-7-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
• SMILES: C=CCCCC[C@@H](B1OC2CC3CC(C3(C)C)C2(C)O1)C(F)(F)F
• InChI: InChI=1S/C18H28BF3O2/c1-5-6-7-8-9-14(18(20,21)22)19-23-15-11-12-10-13(16(12,2)3)17(15,4)24-19/h5,12-15H,1,6-11H2,2-4H3/t12?,13?,14-,15?,17?/m1/s1
• InChIKey: UQCAAAITQKMFED-IZUSSWBTSA-N
• XLogP: 5.39
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.23
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,9,9-trimethyl-4-[(2R)-1,1,1-trifluorooct-7-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?

The IUPAC name of 2,9,9-trimethyl-4-[(2R)-1,1,1-trifluorooct-7-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 143689935) is 2,9,9-trimethyl-4-[(2R)-1,1,1-trifluorooct-7-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

What is the SMILES notation for 2,9,9-trimethyl-4-[(2R)-1,1,1-trifluorooct-7-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?

The canonical SMILES for 2,9,9-trimethyl-4-[(2R)-1,1,1-trifluorooct-7-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is C=CCCCC[C@@H](B1OC2CC3CC(C3(C)C)C2(C)O1)C(F)(F)F.

What is the InChIKey of 2,9,9-trimethyl-4-[(2R)-1,1,1-trifluorooct-7-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?

The InChIKey is UQCAAAITQKMFED-IZUSSWBTSA-N. The full InChI is InChI=1S/C18H28BF3O2/c1-5-6-7-8-9-14(18(20,21)22)19-23-15-11-12-10-13(16(12,2)3)17(15,4)24-19/h5,12-15H,1,6-11H2,2-4H3/t12?,13?,14-,15?,17?/m1/s1.

What are the key properties of 2,9,9-trimethyl-4-[(2R)-1,1,1-trifluorooct-7-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?

2,9,9-trimethyl-4-[(2R)-1,1,1-trifluorooct-7-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 344.23 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,9,9-trimethyl-4-[(2R)-1,1,1-trifluorooct-7-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 143689935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).