4,4,5,5-tetramethyl-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,3,2-dioxaborolane

• CAS: 680596-79-6
• Catalog Number: ACM680596796
• Category: Other
• Molecular Weight: 266.14g/mol
• Molecular Formula: C14H23BO4
• IUPAC Name: 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CCC3(CC2)OCCO3
• InChI: InChI=1S/C14H23BO4/c1-12(2)13(3,4)19-15(18-12)11-5-7-14(8-6-11)16-9-10-17-14/h5H,6-10H2,1-4H3
• InChI Key: JCHWHOHZZYWUMP-UHFFFAOYSA-N
• Complexity: 380
• Covalently-Bonded Unit Count: 1
• Exact Mass: 266.168939g/mol
• Formal Charge: 0
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Heavy Atom Count: 19
• Monoisotopic Mass: 266.168939g/mol
• Rotatable Bond Count: 1

Custom Q&A

What is the IUPAC name of the compound?

The IUPAC name of the compound is 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the molecular formula of the compound?

The molecular formula of the compound is C14H23BO4.

What is the molecular weight of the compound?

The molecular weight of the compound is 266.14 g/mol.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C14H23BO4/c1-12(2)13(3,4)19-15(18-12)11-5-7-14(8-6-11)16-9-10-17-14/h5H,6-10H2,1-4H3.

What is the InChIKey of the compound?

The InChIKey of the compound is JCHWHOHZZYWUMP-UHFFFAOYSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is B1(OC(C(O1)(C)C)(C)C)C2=CCC3(CC2)OCCO3.

How many hydrogen bond donor counts does the compound have?

The compound has 0 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does the compound have?

The compound has 4 hydrogen bond acceptor counts.

How many rotatable bond counts does the compound have?

The compound has 1 rotatable bond count.

What is the topological polar surface area of the compound?

The topological polar surface area of the compound is 36.9Ų.

Synthetic Use

Upstream Synthesis Route 1

• 73183-34-3
• 170011-47-9

• 680596-79-6

Reference: [1]Patent: CN106336413,2017,A .Location in patent: Paragraph 0431; 0432; 0433

Downstream Synthesis Route 1

• 680596-79-6

• 40503-87-5

Reference: [1] Patent: WO2018/54365, 2018, A1,

Downstream Synthesis Route 2

• 680596-79-6

• 105640-07-1

Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 18, p. 5577 - 5582

Downstream Synthesis Route 3

• 680596-79-6

• 84892-43-3

Reference: [1] Patent: WO2018/54365, 2018, A1,

Downstream Synthesis Route 4

• 680596-79-6
• 92159-87-0

• 959939-45-8

Reference: [1]Patent: WO2007/141517,2007,A1 .Location in patent: Page/Page column 77-78

Downstream Synthesis Route 5

• 680596-79-6
• 6627-53-8

• 1089280-36-3

Reference: [1]Patent: US2008/300242,2008,A1 .Location in patent: Page/Page column 102-103

* For details of the synthesis route, please refer to the original source to ensure accuracy.