4,4,5,5-tetramethyl-2-[(1R,5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3,2-dioxaborolane

C12H21BO3 — CID 175901625

IUPAC4,4,5,5-tetramethyl-2-[(1R,5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB([C@@H]2[C@@H]3COC[C@]23C)OC1(C)C
InChIInChI=1S/C12H21BO3/c1-10(2)11(3,4)16-13(15-10)9-8-6-14-7-12(8,9)5/h8-9H,6-7H2,1-5H3/t8-,9+,12-/m0/s1
InChIKeyOPFLCDZWSISWOA-SBMIAAHKSA-N
MW224.11 g/mol
LogP2.12
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-[(1R,5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(1R,5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3,2-dioxaborolane (PubChem CID 175901625) has the molecular formula C12H21BO3 and a molecular weight of 224.11 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(1R,5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(1R,5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3,2-dioxaborolane
PubChem CID175901625
Molecular FormulaC12H21BO3
Molecular Weight224.11 g/mol
Exact Mass224.16
IUPAC Name4,4,5,5-tetramethyl-2-[(1R,5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB([C@@H]2[C@@H]3COC[C@]23C)OC1(C)C
InChIInChI=1S/C12H21BO3/c1-10(2)11(3,4)16-13(15-10)9-8-6-14-7-12(8,9)5/h8-9H,6-7H2,1-5H3/t8-,9+,12-/m0/s1
InChIKeyOPFLCDZWSISWOA-SBMIAAHKSA-N
XLogP2.12
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.11
LogP ≤ 52.12
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

4,4,5,5-tetramethyl-2-(1-methyl-2-bicyclo[1.1.1]pentanyl)-1,3,2-dioxaborolane
CID 169204381
4,4,5,5-tetramethyl-2-[1-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane
CID 176808121
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylic acid
CID 175940537
[(1S,2R,3R)-2-(hydroxymethyl)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]methanol
CID 175901557
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol
CID 115035375
4,4,5,5-tetramethyl-2-[(1S,2R)-2-methylcyclopentyl]-1,3,2-dioxaborolane
CID 101198944
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine;hydrochloride
CID 53216775
2-[(1S)-2-cyclopropylcyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 74788899
2-[(1R,2R)-2-butylcyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15148448
(5S)-6-methyl-3-oxabicyclo[3.1.0]hexan-6-amine
CID 170915193
2-(3,4-dihydro-1H-isochromen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174051385
(4R)-4-ethyl-3,3-dimethyloxolane
CID 166089274

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(1R,5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(1R,5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3,2-dioxaborolane (CID 175901625) is 4,4,5,5-tetramethyl-2-[(1R,5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(1R,5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(1R,5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3,2-dioxaborolane is CC1(C)OB([C@@H]2[C@@H]3COC[C@]23C)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(1R,5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3,2-dioxaborolane?
The InChIKey is OPFLCDZWSISWOA-SBMIAAHKSA-N. The full InChI is InChI=1S/C12H21BO3/c1-10(2)11(3,4)16-13(15-10)9-8-6-14-7-12(8,9)5/h8-9H,6-7H2,1-5H3/t8-,9+,12-/m0/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[(1R,5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(1R,5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3,2-dioxaborolane has a molecular weight of 224.11 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(1R,5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 175901625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).