6-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione

C13H21B2NO6 — CID 99779896

IUPAC6-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(/C=C/B2OC(C)(C)C(C)(C)O2)OC(=O)C1
InChIInChI=1S/C13H21B2NO6/c1-12(2)13(3,4)22-15(21-12)7-6-14-19-10(17)8-16(5)9-11(18)20-14/h6-7H,8-9H2,1-5H3/b7-6+
InChIKeyMVTNIQCFWSPASI-VOTSOKGWSA-N
MW308.94 g/mol
LogP0.23
Rot. Bonds2

About 6-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione

6-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 99779896) has the molecular formula C13H21B2NO6 and a molecular weight of 308.94 g/mol. Its IUPAC name is 6-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name6-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID99779896
Molecular FormulaC13H21B2NO6
Molecular Weight308.94 g/mol
Exact Mass309.16
IUPAC Name6-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(/C=C/B2OC(C)(C)C(C)(C)O2)OC(=O)C1
InChIInChI=1S/C13H21B2NO6/c1-12(2)13(3,4)22-15(21-12)7-6-14-19-10(17)8-16(5)9-11(18)20-14/h6-7H,8-9H2,1-5H3/b7-6+
InChIKeyMVTNIQCFWSPASI-VOTSOKGWSA-N
XLogP0.23
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.94
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 6-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione (CID 99779896) is 6-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 6-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 6-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione is CN1CC(=O)OB(/C=C/B2OC(C)(C)C(C)(C)O2)OC(=O)C1.
What is the InChIKey of 6-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is MVTNIQCFWSPASI-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H21B2NO6/c1-12(2)13(3,4)22-15(21-12)7-6-14-19-10(17)8-16(5)9-11(18)20-14/h6-7H,8-9H2,1-5H3/b7-6+.
What are the key properties of 6-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
6-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 308.94 g/mol, XLogP of 0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 99779896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).