2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]butanoic acid

C20H29BO5 — CID 175399838

IUPAC2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]butanoic acid
SMILESCCC(CC1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2O1)C(=O)O
InChIInChI=1S/C20H29BO5/c1-6-13(18(22)23)12-16-9-7-14-11-15(8-10-17(14)24-16)21-25-19(2,3)20(4,5)26-21/h8,10-11,13,16H,6-7,9,12H2,1-5H3,(H,22,23)
InChIKeyFRIIBXUFWMLKQF-UHFFFAOYSA-N
MW360.26 g/mol
LogP3.18
Rot. Bonds5

About 2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]butanoic acid

2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]butanoic acid (PubChem CID 175399838) has the molecular formula C20H29BO5 and a molecular weight of 360.26 g/mol. Its IUPAC name is 2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]butanoic acid
PubChem CID175399838
Molecular FormulaC20H29BO5
Molecular Weight360.26 g/mol
Exact Mass360.21
IUPAC Name2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]butanoic acid
SMILESCCC(CC1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2O1)C(=O)O
InChIInChI=1S/C20H29BO5/c1-6-13(18(22)23)12-16-9-7-14-11-15(8-10-17(14)24-16)21-25-19(2,3)20(4,5)26-21/h8,10-11,13,16H,6-7,9,12H2,1-5H3,(H,22,23)
InChIKeyFRIIBXUFWMLKQF-UHFFFAOYSA-N
XLogP3.18
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[2-(4-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane
CID 145400461
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate
CID 90711851
4,4,5,5-tetramethyl-2-[2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane
CID 123950237
methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 142473007
2-[(2R)-6-methyl-3,4-dihydro-2H-chromen-2-yl]acetic acid
CID 147031963
2-[2-(methylidene-λ3-iodanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 163999084
tert-butyl-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]methyl]carbamic acid
CID 67066427
2-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-oxoacetic acid
CID 20531243
[(4S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]carbamic acid
CID 68537224
methyl 3-[(2R)-6-[(Z)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]propanoate
CID 149343734
4,4,5,5-tetramethyl-2-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3,2-dioxaborolane
CID 86710763
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66735439

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]butanoic acid?
The IUPAC name of 2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]butanoic acid (CID 175399838) is 2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]butanoic acid.
What is the SMILES notation for 2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]butanoic acid?
The canonical SMILES for 2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]butanoic acid is CCC(CC1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2O1)C(=O)O.
What is the InChIKey of 2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]butanoic acid?
The InChIKey is FRIIBXUFWMLKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BO5/c1-6-13(18(22)23)12-16-9-7-14-11-15(8-10-17(14)24-16)21-25-19(2,3)20(4,5)26-21/h8,10-11,13,16H,6-7,9,12H2,1-5H3,(H,22,23).
What are the key properties of 2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]butanoic acid?
2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]butanoic acid has a molecular weight of 360.26 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]butanoic acid is sourced from PubChem (CID 175399838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).