2-(3,4-dihydro-1H-isochromen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H21BO3 — CID 174051385

IUPAC2-(3,4-dihydro-1H-isochromen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2COCc3ccccc32)OC1(C)C
InChIInChI=1S/C15H21BO3/c1-14(2)15(3,4)19-16(18-14)13-10-17-9-11-7-5-6-8-12(11)13/h5-8,13H,9-10H2,1-4H3
InChIKeySSWNVJGJRSOUHT-UHFFFAOYSA-N
MW260.14 g/mol
LogP2.93
Rot. Bonds1

About 2-(3,4-dihydro-1H-isochromen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3,4-dihydro-1H-isochromen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 174051385) has the molecular formula C15H21BO3 and a molecular weight of 260.14 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID174051385
Molecular FormulaC15H21BO3
Molecular Weight260.14 g/mol
Exact Mass260.16
IUPAC Name2-(3,4-dihydro-1H-isochromen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2COCc3ccccc32)OC1(C)C
InChIInChI=1S/C15H21BO3/c1-14(2)15(3,4)19-16(18-14)13-10-17-9-11-7-5-6-8-12(11)13/h5-8,13H,9-10H2,1-4H3
InChIKeySSWNVJGJRSOUHT-UHFFFAOYSA-N
XLogP2.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.14
LogP ≤ 52.93
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

2-(2,3-dihydro-1H-inden-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 122382852
4-(1-chloroethyl)-3,4-dihydro-1H-isochromene
CID 107150369
1-(3,4-dihydro-1H-isochromen-4-yl)ethanone
CID 69140613
1-(3,4-dihydro-1H-isochromen-4-yl)-2-methylpropan-1-ol
CID 107150366
1-(3,4-dihydro-1H-isochromen-4-yl)-N-methylethanamine
CID 107150351
2-[2-(1,4-dioxan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 121207226
2-[2-[(2R)-1,4-dioxan-2-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 129322956
2-tert-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate
CID 87338032
5-(3,4-dihydro-1H-isochromen-4-yl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 107149979
N-(2,2-dimethyl-1,3-dihydroinden-1-yl)oxetan-3-amine
CID 82815198
2-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile
CID 168861804
N-(3,4-dihydro-1H-isochromen-4-yl)-1-methylpiperidin-4-amine
CID 107148958

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 174051385) is 2-(3,4-dihydro-1H-isochromen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2COCc3ccccc32)OC1(C)C.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is SSWNVJGJRSOUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BO3/c1-14(2)15(3,4)19-16(18-14)13-10-17-9-11-7-5-6-8-12(11)13/h5-8,13H,9-10H2,1-4H3.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3,4-dihydro-1H-isochromen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 260.14 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 174051385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).