2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]xanthen-9-one

C20H21BO4 — CID 123219847

IUPAC2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]xanthen-9-one
SMILESCC1(C)OB(Cc2ccc3oc4ccccc4c(=O)c3c2)OC1(C)C
InChIInChI=1S/C20H21BO4/c1-19(2)20(3,4)25-21(24-19)12-13-9-10-17-15(11-13)18(22)14-7-5-6-8-16(14)23-17/h5-11H,12H2,1-4H3
InChIKeyCKZNIXAVWZMNGY-UHFFFAOYSA-N
MW336.20 g/mol
LogP4.12
Rot. Bonds2

About 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]xanthen-9-one

2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]xanthen-9-one (PubChem CID 123219847) has the molecular formula C20H21BO4 and a molecular weight of 336.20 g/mol. Its IUPAC name is 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]xanthen-9-one.

Molecular Properties

Compound Name2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]xanthen-9-one
PubChem CID123219847
Molecular FormulaC20H21BO4
Molecular Weight336.20 g/mol
Exact Mass336.15
IUPAC Name2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]xanthen-9-one
SMILESCC1(C)OB(Cc2ccc3oc4ccccc4c(=O)c3c2)OC1(C)C
InChIInChI=1S/C20H21BO4/c1-19(2)20(3,4)25-21(24-19)12-13-9-10-17-15(11-13)18(22)14-7-5-6-8-16(14)23-17/h5-11H,12H2,1-4H3
InChIKeyCKZNIXAVWZMNGY-UHFFFAOYSA-N
XLogP4.12
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]xanthen-9-one?
The IUPAC name of 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]xanthen-9-one (CID 123219847) is 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]xanthen-9-one.
What is the SMILES notation for 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]xanthen-9-one?
The canonical SMILES for 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]xanthen-9-one is CC1(C)OB(Cc2ccc3oc4ccccc4c(=O)c3c2)OC1(C)C.
What is the InChIKey of 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]xanthen-9-one?
The InChIKey is CKZNIXAVWZMNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BO4/c1-19(2)20(3,4)25-21(24-19)12-13-9-10-17-15(11-13)18(22)14-7-5-6-8-16(14)23-17/h5-11H,12H2,1-4H3.
What are the key properties of 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]xanthen-9-one?
2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]xanthen-9-one has a molecular weight of 336.20 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]xanthen-9-one is sourced from PubChem (CID 123219847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).