1,5-dimethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;ethane;methylboronic acid;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane

C16H36B3NO8 — CID 158569149

IUPAC1,5-dimethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;ethane;methylboronic acid;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
SMILESCB(O)O.CB1OC(C)(C)C(C)(C)O1.CC.C[B-]12OC(=O)C[N+]1(C)CC(=O)O2
InChIInChI=1S/C7H15BO2.C6H10BNO4.C2H6.CH5BO2/c1-6(2)7(3,4)10-8(5)9-6;1-7-8(2,3-5(9)11-7)4-6(10)12-7;1-2;1-2(3)4/h1-5H3;3-4H2,1-2H3;1-2H3;3-4H,1H3
InChIKeyHRWDAEJLSWAQGQ-UHFFFAOYSA-N
MW402.90 g/mol
LogP0.94
Rot. Bonds

About 1,5-dimethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;ethane;methylboronic acid;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane

1,5-dimethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;ethane;methylboronic acid;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane (PubChem CID 158569149) has the molecular formula C16H36B3NO8 and a molecular weight of 402.90 g/mol. Its IUPAC name is 1,5-dimethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;ethane;methylboronic acid;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1,5-dimethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;ethane;methylboronic acid;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
PubChem CID158569149
Molecular FormulaC16H36B3NO8
Molecular Weight402.90 g/mol
Exact Mass403.27
IUPAC Name1,5-dimethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;ethane;methylboronic acid;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
SMILESCB(O)O.CB1OC(C)(C)C(C)(C)O1.CC.C[B-]12OC(=O)C[N+]1(C)CC(=O)O2
InChIInChI=1S/C7H15BO2.C6H10BNO4.C2H6.CH5BO2/c1-6(2)7(3,4)10-8(5)9-6;1-7-8(2,3-5(9)11-7)4-6(10)12-7;1-2;1-2(3)4/h1-5H3;3-4H2,1-2H3;1-2H3;3-4H,1H3
InChIKeyHRWDAEJLSWAQGQ-UHFFFAOYSA-N
XLogP0.94
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,5-dimethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;ethane;methylboronic acid;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

methane;methylboronic acid;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
CID 160848454
ethane;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
CID 157276718
diethoxy(methyl)borane;dimethoxy(methyl)borane;2-methyl-1,3-dihydro-2-benzoborole;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
CID 157159821
5-methyl-1-[(1E,3Z)-penta-1,3-dienyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 159866882
diethoxy(methyl)borane;dimethoxy(methyl)borane;2-methyl-1,3,2-benzodioxaborole;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
CID 160971653
6-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-2-one
CID 171113532
ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;bis(spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158278910
1-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one
CID 89471908
ethane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 144582849
4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboxamide
CID 57471748
(9Z,10Z)-9,10-di(ethylidene)-4,5-dihydrophenanthrene-4,5-diide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;yttrium
CID 166096218
8-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-methyl-1-azaspiro[4.5]decan-2-one
CID 171113812

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;ethane;methylboronic acid;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?
The IUPAC name of 1,5-dimethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;ethane;methylboronic acid;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane (CID 158569149) is 1,5-dimethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;ethane;methylboronic acid;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 1,5-dimethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;ethane;methylboronic acid;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?
The canonical SMILES for 1,5-dimethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;ethane;methylboronic acid;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane is CB(O)O.CB1OC(C)(C)C(C)(C)O1.CC.C[B-]12OC(=O)C[N+]1(C)CC(=O)O2.
What is the InChIKey of 1,5-dimethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;ethane;methylboronic acid;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?
The InChIKey is HRWDAEJLSWAQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BO2.C6H10BNO4.C2H6.CH5BO2/c1-6(2)7(3,4)10-8(5)9-6;1-7-8(2,3-5(9)11-7)4-6(10)12-7;1-2;1-2(3)4/h1-5H3;3-4H2,1-2H3;1-2H3;3-4H,1H3.
What are the key properties of 1,5-dimethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;ethane;methylboronic acid;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?
1,5-dimethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;ethane;methylboronic acid;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane has a molecular weight of 402.90 g/mol, XLogP of 0.94, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;ethane;methylboronic acid;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158569149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).