(1R)-1-[(1R,2S)-2-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-methylpropan-1-ol

C17H33BO3 — CID 101472057

IUPAC(1R)-1-[(1R,2S)-2-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-methylpropan-1-ol
SMILESCCCC[C@H]1C[C@@]1(B1OC(C)(C)C(C)(C)O1)[C@H](O)C(C)C
InChIInChI=1S/C17H33BO3/c1-8-9-10-13-11-17(13,14(19)12(2)3)18-20-15(4,5)16(6,7)21-18/h12-14,19H,8-11H2,1-7H3/t13-,14+,17-/m0/s1
InChIKeyCGAFEKAYWLKRIY-VBQJREDUSA-N
MW296.26 g/mol
LogP4.05
Rot. Bonds6

About (1R)-1-[(1R,2S)-2-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-methylpropan-1-ol

(1R)-1-[(1R,2S)-2-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-methylpropan-1-ol (PubChem CID 101472057) has the molecular formula C17H33BO3 and a molecular weight of 296.26 g/mol. Its IUPAC name is (1R)-1-[(1R,2S)-2-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name(1R)-1-[(1R,2S)-2-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-methylpropan-1-ol
PubChem CID101472057
Molecular FormulaC17H33BO3
Molecular Weight296.26 g/mol
Exact Mass296.25
IUPAC Name(1R)-1-[(1R,2S)-2-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-methylpropan-1-ol
SMILESCCCC[C@H]1C[C@@]1(B1OC(C)(C)C(C)(C)O1)[C@H](O)C(C)C
InChIInChI=1S/C17H33BO3/c1-8-9-10-13-11-17(13,14(19)12(2)3)18-20-15(4,5)16(6,7)21-18/h12-14,19H,8-11H2,1-7H3/t13-,14+,17-/m0/s1
InChIKeyCGAFEKAYWLKRIY-VBQJREDUSA-N
XLogP4.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R)-1-[(1R,2S)-2-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-methylpropan-1-ol with MolForge

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Related Compounds

1-Cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanol
CID 101894308
(1R,2S,6R,9S)-2,6-dimethyl-9-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclodecan-1-ol
CID 138971827
1-[2-(5-Hydroxy-5-methylhexyl)cyclopropyl]heptane-1,7-diol
CID 67354784
5-Octyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridecan-3-ol
CID 124007357
2-[(1R,3S)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptyl]propan-1-ol
CID 173786082
1-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)dodecan-2-ol
CID 11141478
(1R)-1-[(1R,2R)-2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]pentan-1-ol
CID 42643232
(R)-[(1R,2S)-2-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-cyclohexylmethanol
CID 101472056
(3R)-5-octyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridecan-3-ol
CID 125479446
(3S)-5-octyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridecan-3-ol
CID 125479447
rel-((1R,2S)-2-Butyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl)methanol
CID 177846822

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(1R,2S)-2-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-methylpropan-1-ol?
The IUPAC name of (1R)-1-[(1R,2S)-2-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-methylpropan-1-ol (CID 101472057) is (1R)-1-[(1R,2S)-2-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-methylpropan-1-ol.
What is the SMILES notation for (1R)-1-[(1R,2S)-2-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-methylpropan-1-ol?
The canonical SMILES for (1R)-1-[(1R,2S)-2-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-methylpropan-1-ol is CCCC[C@H]1C[C@@]1(B1OC(C)(C)C(C)(C)O1)[C@H](O)C(C)C.
What is the InChIKey of (1R)-1-[(1R,2S)-2-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-methylpropan-1-ol?
The InChIKey is CGAFEKAYWLKRIY-VBQJREDUSA-N. The full InChI is InChI=1S/C17H33BO3/c1-8-9-10-13-11-17(13,14(19)12(2)3)18-20-15(4,5)16(6,7)21-18/h12-14,19H,8-11H2,1-7H3/t13-,14+,17-/m0/s1.
What are the key properties of (1R)-1-[(1R,2S)-2-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-methylpropan-1-ol?
(1R)-1-[(1R,2S)-2-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-methylpropan-1-ol has a molecular weight of 296.26 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(1R,2S)-2-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-methylpropan-1-ol is sourced from PubChem (CID 101472057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).