2-[(1S)-1-(1-adamantyl)hexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H39BO2 — CID 154585600

IUPAC2-[(1S)-1-(1-adamantyl)hexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCC[C@H](B1OC(C)(C)C(C)(C)O1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H39BO2/c1-6-7-8-9-19(23-24-20(2,3)21(4,5)25-23)22-13-16-10-17(14-22)12-18(11-16)15-22/h16-19H,6-15H2,1-5H3/t16?,17?,18?,19-,22?/m0/s1
InChIKeyOKSNVGMNCYJGNW-ONUXSRJRSA-N
MW346.36 g/mol
LogP6.25
Rot. Bonds6

About 2-[(1S)-1-(1-adamantyl)hexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(1S)-1-(1-adamantyl)hexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 154585600) has the molecular formula C22H39BO2 and a molecular weight of 346.36 g/mol. Its IUPAC name is 2-[(1S)-1-(1-adamantyl)hexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(1S)-1-(1-adamantyl)hexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID154585600
Molecular FormulaC22H39BO2
Molecular Weight346.36 g/mol
Exact Mass346.30
IUPAC Name2-[(1S)-1-(1-adamantyl)hexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCC[C@H](B1OC(C)(C)C(C)(C)O1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H39BO2/c1-6-7-8-9-19(23-24-20(2,3)21(4,5)25-23)22-13-16-10-17(14-22)12-18(11-16)15-22/h16-19H,6-15H2,1-5H3/t16?,17?,18?,19-,22?/m0/s1
InChIKeyOKSNVGMNCYJGNW-ONUXSRJRSA-N
XLogP6.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.36
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(1-adamantyl)hexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(1S)-1-(1-adamantyl)hexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 154585600) is 2-[(1S)-1-(1-adamantyl)hexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(1S)-1-(1-adamantyl)hexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(1S)-1-(1-adamantyl)hexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCC[C@H](B1OC(C)(C)C(C)(C)O1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[(1S)-1-(1-adamantyl)hexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is OKSNVGMNCYJGNW-ONUXSRJRSA-N. The full InChI is InChI=1S/C22H39BO2/c1-6-7-8-9-19(23-24-20(2,3)21(4,5)25-23)22-13-16-10-17(14-22)12-18(11-16)15-22/h16-19H,6-15H2,1-5H3/t16?,17?,18?,19-,22?/m0/s1.
What are the key properties of 2-[(1S)-1-(1-adamantyl)hexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(1S)-1-(1-adamantyl)hexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 346.36 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(1-adamantyl)hexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 154585600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).