(1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol

C16H25BO3 — CID 99773336

IUPAC(1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
SMILESCC(C)[C@H](O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C16H25BO3/c1-11(2)14(18)12-7-9-13(10-8-12)17-19-15(3,4)16(5,6)20-17/h7-11,14,18H,1-6H3/t14-/m0/s1
InChIKeyXEDOTLRWWKUYQW-AWEZNQCLSA-N
MW276.19 g/mol
LogP2.68
Rot. Bonds3

About (1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol

(1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol (PubChem CID 99773336) has the molecular formula C16H25BO3 and a molecular weight of 276.19 g/mol. Its IUPAC name is (1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol.

Molecular Properties

Compound Name(1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
PubChem CID99773336
Molecular FormulaC16H25BO3
Molecular Weight276.19 g/mol
Exact Mass276.19
IUPAC Name(1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
SMILESCC(C)[C@H](O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C16H25BO3/c1-11(2)14(18)12-7-9-13(10-8-12)17-19-15(3,4)16(5,6)20-17/h7-11,14,18H,1-6H3/t14-/m0/s1
InChIKeyXEDOTLRWWKUYQW-AWEZNQCLSA-N
XLogP2.68
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol?
The IUPAC name of (1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol (CID 99773336) is (1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol.
What is the SMILES notation for (1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol?
The canonical SMILES for (1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol is CC(C)[C@H](O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of (1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol?
The InChIKey is XEDOTLRWWKUYQW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25BO3/c1-11(2)14(18)12-7-9-13(10-8-12)17-19-15(3,4)16(5,6)20-17/h7-11,14,18H,1-6H3/t14-/m0/s1.
What are the key properties of (1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol?
(1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol has a molecular weight of 276.19 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol is sourced from PubChem (CID 99773336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).