6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one

C15H17BO4 — CID 71600490

IUPAC6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one
SMILESCC1(C)OB(c2ccc3oc(=O)ccc3c2)OC1(C)C
InChIInChI=1S/C15H17BO4/c1-14(2)15(3,4)20-16(19-14)11-6-7-12-10(9-11)5-8-13(17)18-12/h5-9H,1-4H3
InChIKeyCSCMMBPRFQZUIQ-UHFFFAOYSA-N
MW272.11 g/mol
LogP2.09
Rot. Bonds1

About 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one (PubChem CID 71600490) has the molecular formula C15H17BO4 and a molecular weight of 272.11 g/mol. Its IUPAC name is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one.

Molecular Properties

Compound Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one
PubChem CID71600490
Molecular FormulaC15H17BO4
Molecular Weight272.11 g/mol
Exact Mass272.12
IUPAC Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one
SMILESCC1(C)OB(c2ccc3oc(=O)ccc3c2)OC1(C)C
InChIInChI=1S/C15H17BO4/c1-14(2)15(3,4)20-16(19-14)11-6-7-12-10(9-11)5-8-13(17)18-12/h5-9H,1-4H3
InChIKeyCSCMMBPRFQZUIQ-UHFFFAOYSA-N
XLogP2.09
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.11
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one?
The IUPAC name of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one (CID 71600490) is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one.
What is the SMILES notation for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one?
The canonical SMILES for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one is CC1(C)OB(c2ccc3oc(=O)ccc3c2)OC1(C)C.
What is the InChIKey of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one?
The InChIKey is CSCMMBPRFQZUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BO4/c1-14(2)15(3,4)20-16(19-14)11-6-7-12-10(9-11)5-8-13(17)18-12/h5-9H,1-4H3.
What are the key properties of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one?
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one has a molecular weight of 272.11 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one is sourced from PubChem (CID 71600490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).