2-[(3S)-3-ethyl-2,3-dihydro-1-benzofuran-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H23BO3 — CID 167398504

IUPAC2-[(3S)-3-ethyl-2,3-dihydro-1-benzofuran-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC[C@@H]1COc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C16H23BO3/c1-6-11-10-18-14-9-12(7-8-13(11)14)17-19-15(2,3)16(4,5)20-17/h7-9,11H,6,10H2,1-5H3/t11-/m1/s1
InChIKeyQWVFOAPZUZLDLI-LLVKDONJSA-N
MW274.17 g/mol
LogP2.87
Rot. Bonds2

About 2-[(3S)-3-ethyl-2,3-dihydro-1-benzofuran-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(3S)-3-ethyl-2,3-dihydro-1-benzofuran-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 167398504) has the molecular formula C16H23BO3 and a molecular weight of 274.17 g/mol. Its IUPAC name is 2-[(3S)-3-ethyl-2,3-dihydro-1-benzofuran-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(3S)-3-ethyl-2,3-dihydro-1-benzofuran-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID167398504
Molecular FormulaC16H23BO3
Molecular Weight274.17 g/mol
Exact Mass274.17
IUPAC Name2-[(3S)-3-ethyl-2,3-dihydro-1-benzofuran-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC[C@@H]1COc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C16H23BO3/c1-6-11-10-18-14-9-12(7-8-13(11)14)17-19-15(2,3)16(4,5)20-17/h7-9,11H,6,10H2,1-5H3/t11-/m1/s1
InChIKeyQWVFOAPZUZLDLI-LLVKDONJSA-N
XLogP2.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one
CID 121004997
2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
CID 157382639
4-(3-ethyl-2,3-dihydro-1-benzofuran-6-yl)aniline
CID 145343090
2-[3-chloro-4-(oxetan-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645003
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
CID 157073577
4,4,5,5-tetramethyl-2-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3,2-dioxaborolane
CID 86710763
methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromene-4-carboxylate
CID 90299087
2-[4-cyclopropyl-3-(oxolan-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645354
4,4,5,5-tetramethyl-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)-1,3,2-dioxaborolane
CID 71528395
N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide
CID 89391556
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
2-(4,4-difluoro-2,3-dihydrochromen-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162341356

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-ethyl-2,3-dihydro-1-benzofuran-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(3S)-3-ethyl-2,3-dihydro-1-benzofuran-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 167398504) is 2-[(3S)-3-ethyl-2,3-dihydro-1-benzofuran-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(3S)-3-ethyl-2,3-dihydro-1-benzofuran-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(3S)-3-ethyl-2,3-dihydro-1-benzofuran-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC[C@@H]1COc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.
What is the InChIKey of 2-[(3S)-3-ethyl-2,3-dihydro-1-benzofuran-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QWVFOAPZUZLDLI-LLVKDONJSA-N. The full InChI is InChI=1S/C16H23BO3/c1-6-11-10-18-14-9-12(7-8-13(11)14)17-19-15(2,3)16(4,5)20-17/h7-9,11H,6,10H2,1-5H3/t11-/m1/s1.
What are the key properties of 2-[(3S)-3-ethyl-2,3-dihydro-1-benzofuran-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(3S)-3-ethyl-2,3-dihydro-1-benzofuran-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 274.17 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-ethyl-2,3-dihydro-1-benzofuran-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 167398504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).