(4S,5S)-4,5-dicyclohexyl-2-[(Z,2S)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane

C23H41BO2 — CID 15083767

About (4S,5S)-4,5-dicyclohexyl-2-[(Z,2S)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane

(4S,5S)-4,5-dicyclohexyl-2-[(Z,2S)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane (PubChem CID 15083767) has the molecular formula C23H41BO2 and a molecular weight of 360.39 g/mol. Its IUPAC name is (4S,5S)-4,5-dicyclohexyl-2-[(Z,2S)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: (4S,5S)-4,5-dicyclohexyl-2-[(Z,2S)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane
• PubChem CID: 15083767
• Molecular Formula: C23H41BO2
• Molecular Weight: 360.39 g/mol
• Exact Mass: 360.32
• IUPAC Name: (4S,5S)-4,5-dicyclohexyl-2-[(Z,2S)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane
• SMILES: CCCC/C(C)=C\[C@H](C)B1O[C@@H](C2CCCCC2)[C@H](C2CCCCC2)O1
• InChI: InChI=1S/C23H41BO2/c1-4-5-12-18(2)17-19(3)24-25-22(20-13-8-6-9-14-20)23(26-24)21-15-10-7-11-16-21/h17,19-23H,4-16H2,1-3H3/b18-17-/t19-,22-,23-/m0/s1
• InChIKey: TWQXQEOXQUZWJH-TXUZLTTFSA-N
• XLogP: 6.95
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.39
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4,5-dicyclohexyl-2-[(Z,2S)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane?

The IUPAC name of (4S,5S)-4,5-dicyclohexyl-2-[(Z,2S)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane (CID 15083767) is (4S,5S)-4,5-dicyclohexyl-2-[(Z,2S)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for (4S,5S)-4,5-dicyclohexyl-2-[(Z,2S)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane?

The canonical SMILES for (4S,5S)-4,5-dicyclohexyl-2-[(Z,2S)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane is CCCC/C(C)=C\[C@H](C)B1O[C@@H](C2CCCCC2)[C@H](C2CCCCC2)O1.

What is the InChIKey of (4S,5S)-4,5-dicyclohexyl-2-[(Z,2S)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane?

The InChIKey is TWQXQEOXQUZWJH-TXUZLTTFSA-N. The full InChI is InChI=1S/C23H41BO2/c1-4-5-12-18(2)17-19(3)24-25-22(20-13-8-6-9-14-20)23(26-24)21-15-10-7-11-16-21/h17,19-23H,4-16H2,1-3H3/b18-17-/t19-,22-,23-/m0/s1.

What are the key properties of (4S,5S)-4,5-dicyclohexyl-2-[(Z,2S)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane?

(4S,5S)-4,5-dicyclohexyl-2-[(Z,2S)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane has a molecular weight of 360.39 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4,5-dicyclohexyl-2-[(Z,2S)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 15083767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).