5-isocyanofuran-2-carboxylic acid;4,4,5,5-tetramethyl-2-spiro[4.5]dec-8-en-8-yl-1,3,2-dioxaborolane

C22H30BNO5 — CID 161471985

About 5-isocyanofuran-2-carboxylic acid;4,4,5,5-tetramethyl-2-spiro[4.5]dec-8-en-8-yl-1,3,2-dioxaborolane

5-isocyanofuran-2-carboxylic acid;4,4,5,5-tetramethyl-2-spiro[4.5]dec-8-en-8-yl-1,3,2-dioxaborolane (PubChem CID 161471985) has the molecular formula C22H30BNO5 and a molecular weight of 399.30 g/mol. Its IUPAC name is 5-isocyanofuran-2-carboxylic acid;4,4,5,5-tetramethyl-2-spiro[4.5]dec-8-en-8-yl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 5-isocyanofuran-2-carboxylic acid;4,4,5,5-tetramethyl-2-spiro[4.5]dec-8-en-8-yl-1,3,2-dioxaborolane
• PubChem CID: 161471985
• Molecular Formula: C22H30BNO5
• Molecular Weight: 399.30 g/mol
• Exact Mass: 399.22
• IUPAC Name: 5-isocyanofuran-2-carboxylic acid;4,4,5,5-tetramethyl-2-spiro[4.5]dec-8-en-8-yl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(C2=CCC3(CCCC3)CC2)OC1(C)C.[C-]#[N+]c1ccc(C(=O)O)o1
• InChI: InChI=1S/C16H27BO2.C6H3NO3/c1-14(2)15(3,4)19-17(18-14)13-7-11-16(12-8-13)9-5-6-10-16;1-7-5-3-2-4(10-5)6(8)9/h7H,5-6,8-12H2,1-4H3;2-3H,(H,8,9)
• InChIKey: WDFCVPYUTRWMCX-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 73.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.30
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-isocyanofuran-2-carboxylic acid;4,4,5,5-tetramethyl-2-spiro[4.5]dec-8-en-8-yl-1,3,2-dioxaborolane?

The IUPAC name of 5-isocyanofuran-2-carboxylic acid;4,4,5,5-tetramethyl-2-spiro[4.5]dec-8-en-8-yl-1,3,2-dioxaborolane (CID 161471985) is 5-isocyanofuran-2-carboxylic acid;4,4,5,5-tetramethyl-2-spiro[4.5]dec-8-en-8-yl-1,3,2-dioxaborolane.

What is the SMILES notation for 5-isocyanofuran-2-carboxylic acid;4,4,5,5-tetramethyl-2-spiro[4.5]dec-8-en-8-yl-1,3,2-dioxaborolane?

The canonical SMILES for 5-isocyanofuran-2-carboxylic acid;4,4,5,5-tetramethyl-2-spiro[4.5]dec-8-en-8-yl-1,3,2-dioxaborolane is CC1(C)OB(C2=CCC3(CCCC3)CC2)OC1(C)C.[C-]#[N+]c1ccc(C(=O)O)o1.

What is the InChIKey of 5-isocyanofuran-2-carboxylic acid;4,4,5,5-tetramethyl-2-spiro[4.5]dec-8-en-8-yl-1,3,2-dioxaborolane?

The InChIKey is WDFCVPYUTRWMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BO2.C6H3NO3/c1-14(2)15(3,4)19-17(18-14)13-7-11-16(12-8-13)9-5-6-10-16;1-7-5-3-2-4(10-5)6(8)9/h7H,5-6,8-12H2,1-4H3;2-3H,(H,8,9).

What are the key properties of 5-isocyanofuran-2-carboxylic acid;4,4,5,5-tetramethyl-2-spiro[4.5]dec-8-en-8-yl-1,3,2-dioxaborolane?

5-isocyanofuran-2-carboxylic acid;4,4,5,5-tetramethyl-2-spiro[4.5]dec-8-en-8-yl-1,3,2-dioxaborolane has a molecular weight of 399.30 g/mol, XLogP of 5.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-isocyanofuran-2-carboxylic acid;4,4,5,5-tetramethyl-2-spiro[4.5]dec-8-en-8-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 161471985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).