4,4,5,5-tetramethyl-2-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3,2-dioxaborolane

C18H25BO3 — CID 86710763

IUPAC4,4,5,5-tetramethyl-2-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3,2-dioxaborolane
SMILESC=CCC1CCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C18H25BO3/c1-6-7-13-10-11-20-16-9-8-14(12-15(13)16)19-21-17(2,3)18(4,5)22-19/h6,8-9,12-13H,1,7,10-11H2,2-5H3
InChIKeyPZCBQBRRLMTJNF-UHFFFAOYSA-N
MW300.21 g/mol
LogP3.43
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3,2-dioxaborolane (PubChem CID 86710763) has the molecular formula C18H25BO3 and a molecular weight of 300.21 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3,2-dioxaborolane
PubChem CID86710763
Molecular FormulaC18H25BO3
Molecular Weight300.21 g/mol
Exact Mass300.19
IUPAC Name4,4,5,5-tetramethyl-2-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3,2-dioxaborolane
SMILESC=CCC1CCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C18H25BO3/c1-6-7-13-10-11-20-16-9-8-14(12-15(13)16)19-21-17(2,3)18(4,5)22-19/h6,8-9,12-13H,1,7,10-11H2,2-5H3
InChIKeyPZCBQBRRLMTJNF-UHFFFAOYSA-N
XLogP3.43
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(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 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromene-4-carboxylate
CID 90299087
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one
CID 121004997
2-[(3S)-3-ethyl-2,3-dihydro-1-benzofuran-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 167398504
4,4,5,5-tetramethyl-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)-1,3,2-dioxaborolane
CID 71528395
2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
CID 157382639
N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]-1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide
CID 158615344
4-pent-4-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one
CID 155644483
2-[3,4-bis(ethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153341613
2-[4-cyclopropyl-3-(oxolan-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645354
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
2-[9,10-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydroanthracen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58142461

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3,2-dioxaborolane (CID 86710763) is 4,4,5,5-tetramethyl-2-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3,2-dioxaborolane is C=CCC1CCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3,2-dioxaborolane?
The InChIKey is PZCBQBRRLMTJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BO3/c1-6-7-13-10-11-20-16-9-8-14(12-15(13)16)19-21-17(2,3)18(4,5)22-19/h6,8-9,12-13H,1,7,10-11H2,2-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3,2-dioxaborolane has a molecular weight of 300.21 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 86710763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).