2,2-dimethyl-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione

C19H23BO6 — CID 71306554

IUPAC2,2-dimethyl-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(=O)O1
InChIInChI=1S/C19H23BO6/c1-17(2)18(3,4)26-20(25-17)13-9-7-12(8-10-13)11-14-15(21)23-19(5,6)24-16(14)22/h7-11H,1-6H3
InChIKeyFJXDGPRVRQBGAT-UHFFFAOYSA-N
MW358.20 g/mol
LogP2.21
Rot. Bonds2

About 2,2-dimethyl-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 71306554) has the molecular formula C19H23BO6 and a molecular weight of 358.20 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
PubChem CID71306554
Molecular FormulaC19H23BO6
Molecular Weight358.20 g/mol
Exact Mass358.16
IUPAC Name2,2-dimethyl-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(=O)O1
InChIInChI=1S/C19H23BO6/c1-17(2)18(3,4)26-20(25-17)13-9-7-12(8-10-13)11-14-15(21)23-19(5,6)24-16(14)22/h7-11H,1-6H3
InChIKeyFJXDGPRVRQBGAT-UHFFFAOYSA-N
XLogP2.21
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione (CID 71306554) is 2,2-dimethyl-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is FJXDGPRVRQBGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BO6/c1-17(2)18(3,4)26-20(25-17)13-9-7-12(8-10-13)11-14-15(21)23-19(5,6)24-16(14)22/h7-11H,1-6H3.
What are the key properties of 2,2-dimethyl-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 358.20 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 71306554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).