(2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-ol

C12H25BO3 — CID 101487032

IUPAC(2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-ol
SMILESC[C@H](O)CCCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H25BO3/c1-10(14)8-6-7-9-13-15-11(2,3)12(4,5)16-13/h10,14H,6-9H2,1-5H3/t10-/m0/s1
InChIKeyICQOGEACNACXAQ-JTQLQIEISA-N
MW228.14 g/mol
LogP2.63
Rot. Bonds5

About (2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-ol

(2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-ol (PubChem CID 101487032) has the molecular formula C12H25BO3 and a molecular weight of 228.14 g/mol. Its IUPAC name is (2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-ol.

Molecular Properties

Compound Name(2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-ol
PubChem CID101487032
Molecular FormulaC12H25BO3
Molecular Weight228.14 g/mol
Exact Mass228.19
IUPAC Name(2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-ol
SMILESC[C@H](O)CCCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H25BO3/c1-10(14)8-6-7-9-13-15-11(2,3)12(4,5)16-13/h10,14H,6-9H2,1-5H3/t10-/m0/s1
InChIKeyICQOGEACNACXAQ-JTQLQIEISA-N
XLogP2.63
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutan-1-ol
CID 165996009
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-1-ol
CID 57368686
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol
CID 115035375
1-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-1-ol
CID 134963463
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-1-ol
CID 154712527
4-Methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-ol
CID 154712875
(1S)-3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-ol
CID 154713272
1-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-ol
CID 154719027
3-Methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-ol
CID 154719308
3-Hydroxypropylboronic acid pinacol ester
CID 85849978
2-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-ol
CID 123813047
1-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-ol
CID 144675494

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-ol?
The IUPAC name of (2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-ol (CID 101487032) is (2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-ol.
What is the SMILES notation for (2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-ol?
The canonical SMILES for (2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-ol is C[C@H](O)CCCCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-ol?
The InChIKey is ICQOGEACNACXAQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H25BO3/c1-10(14)8-6-7-9-13-15-11(2,3)12(4,5)16-13/h10,14H,6-9H2,1-5H3/t10-/m0/s1.
What are the key properties of (2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-ol?
(2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-ol has a molecular weight of 228.14 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-ol is sourced from PubChem (CID 101487032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).