2-[(S)-iodo-[(2S)-6-methyloxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H24BIO3 — CID 100960975

IUPAC2-[(S)-iodo-[(2S)-6-methyloxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1CCC[C@@H]([C@@H](I)B2OC(C)(C)C(C)(C)O2)O1
InChIInChI=1S/C13H24BIO3/c1-9-7-6-8-10(16-9)11(15)14-17-12(2,3)13(4,5)18-14/h9-11H,6-8H2,1-5H3/t9?,10-,11+/m0/s1
InChIKeyAQQHRUCWWJFCCE-QXXIUIOUSA-N
MW366.05 g/mol
LogP3.38
Rot. Bonds2

About 2-[(S)-iodo-[(2S)-6-methyloxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(S)-iodo-[(2S)-6-methyloxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 100960975) has the molecular formula C13H24BIO3 and a molecular weight of 366.05 g/mol. Its IUPAC name is 2-[(S)-iodo-[(2S)-6-methyloxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(S)-iodo-[(2S)-6-methyloxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID100960975
Molecular FormulaC13H24BIO3
Molecular Weight366.05 g/mol
Exact Mass366.09
IUPAC Name2-[(S)-iodo-[(2S)-6-methyloxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1CCC[C@@H]([C@@H](I)B2OC(C)(C)C(C)(C)O2)O1
InChIInChI=1S/C13H24BIO3/c1-9-7-6-8-10(16-9)11(15)14-17-12(2,3)13(4,5)18-14/h9-11H,6-8H2,1-5H3/t9?,10-,11+/m0/s1
InChIKeyAQQHRUCWWJFCCE-QXXIUIOUSA-N
XLogP3.38
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.05
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-iodo-[(2S)-6-methyloxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(S)-iodo-[(2S)-6-methyloxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 100960975) is 2-[(S)-iodo-[(2S)-6-methyloxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(S)-iodo-[(2S)-6-methyloxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(S)-iodo-[(2S)-6-methyloxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1CCC[C@@H]([C@@H](I)B2OC(C)(C)C(C)(C)O2)O1.
What is the InChIKey of 2-[(S)-iodo-[(2S)-6-methyloxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is AQQHRUCWWJFCCE-QXXIUIOUSA-N. The full InChI is InChI=1S/C13H24BIO3/c1-9-7-6-8-10(16-9)11(15)14-17-12(2,3)13(4,5)18-14/h9-11H,6-8H2,1-5H3/t9?,10-,11+/m0/s1.
What are the key properties of 2-[(S)-iodo-[(2S)-6-methyloxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(S)-iodo-[(2S)-6-methyloxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 366.05 g/mol, XLogP of 3.38, 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)-6-methyloxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 100960975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).