4,4,5,5-tetramethyl-2-[(1R)-1-(oxolan-2-yl)-1-phenylethyl]-1,3,2-dioxaborolane

C18H27BO3 — CID 163408172

IUPAC4,4,5,5-tetramethyl-2-[(1R)-1-(oxolan-2-yl)-1-phenylethyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB([C@@](C)(c2ccccc2)C2CCCO2)OC1(C)C
InChIInChI=1S/C18H27BO3/c1-16(2)17(3,4)22-19(21-16)18(5,15-12-9-13-20-15)14-10-7-6-8-11-14/h6-8,10-11,15H,9,12-13H2,1-5H3/t15?,18-/m0/s1
InChIKeyBTAFPOBZDMOLQP-PKHIMPSTSA-N
MW302.22 g/mol
LogP3.75
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-[(1R)-1-(oxolan-2-yl)-1-phenylethyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(1R)-1-(oxolan-2-yl)-1-phenylethyl]-1,3,2-dioxaborolane (PubChem CID 163408172) has the molecular formula C18H27BO3 and a molecular weight of 302.22 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(1R)-1-(oxolan-2-yl)-1-phenylethyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(1R)-1-(oxolan-2-yl)-1-phenylethyl]-1,3,2-dioxaborolane
PubChem CID163408172
Molecular FormulaC18H27BO3
Molecular Weight302.22 g/mol
Exact Mass302.21
IUPAC Name4,4,5,5-tetramethyl-2-[(1R)-1-(oxolan-2-yl)-1-phenylethyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB([C@@](C)(c2ccccc2)C2CCCO2)OC1(C)C
InChIInChI=1S/C18H27BO3/c1-16(2)17(3,4)22-19(21-16)18(5,15-12-9-13-20-15)14-10-7-6-8-11-14/h6-8,10-11,15H,9,12-13H2,1-5H3/t15?,18-/m0/s1
InChIKeyBTAFPOBZDMOLQP-PKHIMPSTSA-N
XLogP3.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[(1R)-1-(oxolan-2-yl)-1-phenylethyl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

1-(oxan-2-yl)-1-phenylethanol
CID 102596007
2-(2-phenylpropan-2-yl)-1,3,2-dioxaborolane
CID 102529657
(R)-2-methyl-N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]propane-2-sulfinamide
CID 71659595
2-(2,3-diphenylpentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132567785
3-(oxolan-2-yl)-1,5-diphenylpentan-3-ol
CID 15497274
bis(3-methoxyphenyl)-(oxolan-2-yl)methanol
CID 102218683
1-(oxolan-2-yl)-3-phenylpentan-3-ol
CID 65162332
1-(oxolan-2-yl)-2-phenylbutan-2-amine
CID 62620723
(2R,3S)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-ol
CID 154718483
2-[1-cyclohexyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154711809
2-methyl-2-[(2S)-oxolan-2-yl]propanoic acid
CID 129368356
tert-butylbenzene;tert-butylcyclohexane;tert-butylcyclopentane;tert-butylcyclopropane;2-tert-butyl-4-methylmorpholine;bis(2-tert-butyloxane);3-tert-butyloxetane;2-tert-butyloxolane
CID 167633592

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(1R)-1-(oxolan-2-yl)-1-phenylethyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(1R)-1-(oxolan-2-yl)-1-phenylethyl]-1,3,2-dioxaborolane (CID 163408172) is 4,4,5,5-tetramethyl-2-[(1R)-1-(oxolan-2-yl)-1-phenylethyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(1R)-1-(oxolan-2-yl)-1-phenylethyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(1R)-1-(oxolan-2-yl)-1-phenylethyl]-1,3,2-dioxaborolane is CC1(C)OB([C@@](C)(c2ccccc2)C2CCCO2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(1R)-1-(oxolan-2-yl)-1-phenylethyl]-1,3,2-dioxaborolane?
The InChIKey is BTAFPOBZDMOLQP-PKHIMPSTSA-N. The full InChI is InChI=1S/C18H27BO3/c1-16(2)17(3,4)22-19(21-16)18(5,15-12-9-13-20-15)14-10-7-6-8-11-14/h6-8,10-11,15H,9,12-13H2,1-5H3/t15?,18-/m0/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[(1R)-1-(oxolan-2-yl)-1-phenylethyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(1R)-1-(oxolan-2-yl)-1-phenylethyl]-1,3,2-dioxaborolane has a molecular weight of 302.22 g/mol, XLogP of 3.75, 3 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)-1-(oxolan-2-yl)-1-phenylethyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 163408172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).