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

C11H20BIO3 — CID 100960972

IUPAC2-[(S)-iodo-[(2S)-oxolan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB([C@H](I)[C@@H]2CCCO2)OC1(C)C
InChIInChI=1S/C11H20BIO3/c1-10(2)11(3,4)16-12(15-10)9(13)8-6-5-7-14-8/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyZSKNYPUTPKPWIA-DTWKUNHWSA-N
MW337.99 g/mol
LogP2.60
Rot. Bonds2

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

2-[(S)-iodo-[(2S)-oxolan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 100960972) has the molecular formula C11H20BIO3 and a molecular weight of 337.99 g/mol. Its IUPAC name is 2-[(S)-iodo-[(2S)-oxolan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(S)-iodo-[(2S)-oxolan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID100960972
Molecular FormulaC11H20BIO3
Molecular Weight337.99 g/mol
Exact Mass338.06
IUPAC Name2-[(S)-iodo-[(2S)-oxolan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB([C@H](I)[C@@H]2CCCO2)OC1(C)C
InChIInChI=1S/C11H20BIO3/c1-10(2)11(3,4)16-12(15-10)9(13)8-6-5-7-14-8/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyZSKNYPUTPKPWIA-DTWKUNHWSA-N
XLogP2.60
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.99
LogP ≤ 52.60
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

2-(Cyclopentyloxymethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162415414
4,4,5,5-Tetramethyl-2-[1-(oxolan-2-yl)ethyl]-1,3,2-dioxaborolane
CID 10727919
2-[(R)-iodo-[(2S)-oxolan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10759415
2-[(R)-iodo-[(2S)-oxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10760417
2-[(S)-iodo-[(2S)-oxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 100960974
3-(5,5-Dimethyl) tetrahydrofuran boronic acid pinacol ester
CID 130067614
(5-Methyl)tetrahydrofuran-3-boronic acid pinacol ester
CID 133662318
2-(3-Methoxycyclopentyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138109249
2-(2-Methoxycyclopentyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138111433
4,4,5,5-Tetramethyl-2-(oxolan-2-ylmethyl)-1,3,2-dioxaborolane
CID 170913585

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-iodo-[(2S)-oxolan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(S)-iodo-[(2S)-oxolan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 100960972) is 2-[(S)-iodo-[(2S)-oxolan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(S)-iodo-[(2S)-oxolan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(S)-iodo-[(2S)-oxolan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB([C@H](I)[C@@H]2CCCO2)OC1(C)C.
What is the InChIKey of 2-[(S)-iodo-[(2S)-oxolan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ZSKNYPUTPKPWIA-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H20BIO3/c1-10(2)11(3,4)16-12(15-10)9(13)8-6-5-7-14-8/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1.
What are the key properties of 2-[(S)-iodo-[(2S)-oxolan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(S)-iodo-[(2S)-oxolan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 337.99 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-iodo-[(2S)-oxolan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 100960972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).