[4-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]boronic acid

C14H19BO5 — CID 79894699

IUPAC[4-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]boronic acid
SMILESOB(O)c1ccc(OC2CCOC3(CCOC3)C2)cc1
InChIInChI=1S/C14H19BO5/c16-15(17)11-1-3-12(4-2-11)20-13-5-7-19-14(9-13)6-8-18-10-14/h1-4,13,16-17H,5-10H2
InChIKeyBUQYTVUSDCAMLF-UHFFFAOYSA-N
MW278.11 g/mol
LogP0.08
Rot. Bonds3

About [4-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]boronic acid

[4-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]boronic acid (PubChem CID 79894699) has the molecular formula C14H19BO5 and a molecular weight of 278.11 g/mol. Its IUPAC name is [4-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]boronic acid
PubChem CID79894699
Molecular FormulaC14H19BO5
Molecular Weight278.11 g/mol
Exact Mass278.13
IUPAC Name[4-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]boronic acid
SMILESOB(O)c1ccc(OC2CCOC3(CCOC3)C2)cc1
InChIInChI=1S/C14H19BO5/c16-15(17)11-1-3-12(4-2-11)20-13-5-7-19-14(9-13)6-8-18-10-14/h1-4,13,16-17H,5-10H2
InChIKeyBUQYTVUSDCAMLF-UHFFFAOYSA-N
XLogP0.08
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [4-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]boronic acid?
The IUPAC name of [4-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]boronic acid (CID 79894699) is [4-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]boronic acid.
What is the SMILES notation for [4-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]boronic acid?
The canonical SMILES for [4-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]boronic acid is OB(O)c1ccc(OC2CCOC3(CCOC3)C2)cc1.
What is the InChIKey of [4-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]boronic acid?
The InChIKey is BUQYTVUSDCAMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BO5/c16-15(17)11-1-3-12(4-2-11)20-13-5-7-19-14(9-13)6-8-18-10-14/h1-4,13,16-17H,5-10H2.
What are the key properties of [4-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]boronic acid?
[4-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]boronic acid has a molecular weight of 278.11 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]boronic acid is sourced from PubChem (CID 79894699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).