2-[(R)-iodo-[(2S)-oxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C12H22BIO3 — CID 10760417

IUPAC2-[(R)-iodo-[(2S)-oxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB([C@@H](I)[C@@H]2CCCCO2)OC1(C)C
InChIInChI=1S/C12H22BIO3/c1-11(2)12(3,4)17-13(16-11)10(14)9-7-5-6-8-15-9/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyKZVOOQLTSGCUJT-UWVGGRQHSA-N
MW352.02 g/mol
LogP2.99
Rot. Bonds2

About 2-[(R)-iodo-[(2S)-oxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(R)-iodo-[(2S)-oxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 10760417) has the molecular formula C12H22BIO3 and a molecular weight of 352.02 g/mol. Its IUPAC name is 2-[(R)-iodo-[(2S)-oxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(R)-iodo-[(2S)-oxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID10760417
Molecular FormulaC12H22BIO3
Molecular Weight352.02 g/mol
Exact Mass352.07
IUPAC Name2-[(R)-iodo-[(2S)-oxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB([C@@H](I)[C@@H]2CCCCO2)OC1(C)C
InChIInChI=1S/C12H22BIO3/c1-11(2)12(3,4)17-13(16-11)10(14)9-7-5-6-8-15-9/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyKZVOOQLTSGCUJT-UWVGGRQHSA-N
XLogP2.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.02
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-Tetramethyl-2-(oxan-4-yl)-1,3,2-dioxaborolane
CID 42614649
4,4,5,5-Tetramethyl-2-(oxan-2-yl)-1,3,2-dioxaborolane
CID 89463438
2-(2,6-Dimethyloxan-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166000398
4,4,5,5-Tetramethyl-2-(tetrahydro-2H-pyran-3-yl)-1,3,2-dioxaborolane
CID 45787285
2-(2,2-Dimethyloxan-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58466142
4,4,5,5-Tetramethyl-2-[(oxan-2-yl)methyl]-1,3,2-dioxaborolane
CID 10656823
2-[(R)-iodo-[(2S)-oxolan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10759415
2-[(R)-iodo-[(2S)-6-methyloxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10785085
4,4,5,5-tetramethyl-2-[(3R)-oxan-3-yl]-1,3,2-dioxaborolane
CID 99773608
4,4,5,5-tetramethyl-2-[(3S)-oxan-3-yl]-1,3,2-dioxaborolane
CID 99773609
2-[(S)-iodo-[(2S)-oxolan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 100960972
2-[(S)-iodo-[(2S)-oxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 100960974

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-iodo-[(2S)-oxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(R)-iodo-[(2S)-oxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 10760417) is 2-[(R)-iodo-[(2S)-oxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(R)-iodo-[(2S)-oxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(R)-iodo-[(2S)-oxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB([C@@H](I)[C@@H]2CCCCO2)OC1(C)C.
What is the InChIKey of 2-[(R)-iodo-[(2S)-oxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is KZVOOQLTSGCUJT-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H22BIO3/c1-11(2)12(3,4)17-13(16-11)10(14)9-7-5-6-8-15-9/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of 2-[(R)-iodo-[(2S)-oxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(R)-iodo-[(2S)-oxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 352.02 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-iodo-[(2S)-oxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 10760417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).