methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxylate

C16H21BO5 — CID 142473007

IUPACmethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCOC(=O)C1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2O1
InChIInChI=1S/C16H21BO5/c1-15(2)16(3,4)22-17(21-15)11-6-7-12-10(8-11)9-13(20-12)14(18)19-5/h6-8,13H,9H2,1-5H3
InChIKeyFOAICUHNGKIVES-UHFFFAOYSA-N
MW304.15 g/mol
LogP1.46
Rot. Bonds2

About methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxylate

methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 142473007) has the molecular formula C16H21BO5 and a molecular weight of 304.15 g/mol. Its IUPAC name is methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID142473007
Molecular FormulaC16H21BO5
Molecular Weight304.15 g/mol
Exact Mass304.15
IUPAC Namemethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCOC(=O)C1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2O1
InChIInChI=1S/C16H21BO5/c1-15(2)16(3,4)22-17(21-15)11-6-7-12-10(8-11)9-13(20-12)14(18)19-5/h6-8,13H,9H2,1-5H3
InChIKeyFOAICUHNGKIVES-UHFFFAOYSA-N
XLogP1.46
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 51.46
H-Bond Donors ≤ 50
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 methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxylate (CID 142473007) is methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxylate is COC(=O)C1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2O1.
What is the InChIKey of methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is FOAICUHNGKIVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BO5/c1-15(2)16(3,4)22-17(21-15)11-6-7-12-10(8-11)9-13(20-12)14(18)19-5/h6-8,13H,9H2,1-5H3.
What are the key properties of methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxylate?
methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 304.15 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 142473007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).