1,4-dioxaspiro[4.5]dec-7-en-8-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C14H25BO5 — CID 24820721

IUPAC1,4-dioxaspiro[4.5]dec-7-en-8-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)C1=CCC2(CC1)OCCO2
InChIInChI=1S/C14H25BO5/c1-12(2,16)13(3,4)20-15(17)11-5-7-14(8-6-11)18-9-10-19-14/h5,16-17H,6-10H2,1-4H3
InChIKeyPIDLANSXNRKLQG-UHFFFAOYSA-N
MW284.16 g/mol
LogP1.43
Rot. Bonds4

About 1,4-dioxaspiro[4.5]dec-7-en-8-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

1,4-dioxaspiro[4.5]dec-7-en-8-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 24820721) has the molecular formula C14H25BO5 and a molecular weight of 284.16 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]dec-7-en-8-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]dec-7-en-8-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID24820721
Molecular FormulaC14H25BO5
Molecular Weight284.16 g/mol
Exact Mass284.18
IUPAC Name1,4-dioxaspiro[4.5]dec-7-en-8-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)C1=CCC2(CC1)OCCO2
InChIInChI=1S/C14H25BO5/c1-12(2,16)13(3,4)20-15(17)11-5-7-14(8-6-11)18-9-10-19-14/h5,16-17H,6-10H2,1-4H3
InChIKeyPIDLANSXNRKLQG-UHFFFAOYSA-N
XLogP1.43
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-dioxaspiro(4.5)dec-7-ene
CID 3697076
4,4,5,5-Tetramethyl-2-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)-1,3,2-dioxaborolane
CID 45158874
2-(1,4-Dioxaspiro[4.5]dec-7-en-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90460669
4,4,5,5-Tetramethyl-2-(6-methyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl)-1,3,2-dioxaborolane
CID 140851036
4,4,5,5-Tetramethyl-2-(6-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,3,2-dioxaborolane
CID 140851039
3,3-Dimethylbutan-2-yloxy(1,4-dioxaspiro[4.5]dec-7-en-8-yl)borinic acid
CID 141702994
2-(4,4-Dimethoxycyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142308098
2-(1,4-Dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyloxaborolane
CID 142942223
2-(1,5-Dioxaspiro[5.5]undec-9-en-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 143951616
2-(1,4-Dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
CID 144076561
2-(1,4-Dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;propane
CID 153550007
2-(4-Ethoxy-4-methoxycyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155746356

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxaspiro[4.5]dec-7-en-8-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of 1,4-dioxaspiro[4.5]dec-7-en-8-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 24820721) is 1,4-dioxaspiro[4.5]dec-7-en-8-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for 1,4-dioxaspiro[4.5]dec-7-en-8-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for 1,4-dioxaspiro[4.5]dec-7-en-8-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)C1=CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxaspiro[4.5]dec-7-en-8-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is PIDLANSXNRKLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BO5/c1-12(2,16)13(3,4)20-15(17)11-5-7-14(8-6-11)18-9-10-19-14/h5,16-17H,6-10H2,1-4H3.
What are the key properties of 1,4-dioxaspiro[4.5]dec-7-en-8-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
1,4-dioxaspiro[4.5]dec-7-en-8-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 284.16 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]dec-7-en-8-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 24820721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).