methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromene-4-carboxylate

C17H23BO5 — CID 90299087

IUPACmethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCOC(=O)C1CCOc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C17H23BO5/c1-16(2)17(3,4)23-18(22-16)11-6-7-12-13(15(19)20-5)8-9-21-14(12)10-11/h6-7,10,13H,8-9H2,1-5H3
InChIKeyFPQBBMWLJVYILO-UHFFFAOYSA-N
MW318.18 g/mol
LogP2.02
Rot. Bonds2

About methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromene-4-carboxylate

methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 90299087) has the molecular formula C17H23BO5 and a molecular weight of 318.18 g/mol. Its IUPAC name is methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID90299087
Molecular FormulaC17H23BO5
Molecular Weight318.18 g/mol
Exact Mass318.16
IUPAC Namemethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCOC(=O)C1CCOc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C17H23BO5/c1-16(2)17(3,4)23-18(22-16)11-6-7-12-13(15(19)20-5)8-9-21-14(12)10-11/h6-7,10,13H,8-9H2,1-5H3
InChIKeyFPQBBMWLJVYILO-UHFFFAOYSA-N
XLogP2.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 52.02
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 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromene-4-carboxylate (CID 90299087) is methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromene-4-carboxylate is COC(=O)C1CCOc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.
What is the InChIKey of methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is FPQBBMWLJVYILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BO5/c1-16(2)17(3,4)23-18(22-16)11-6-7-12-13(15(19)20-5)8-9-21-14(12)10-11/h6-7,10,13H,8-9H2,1-5H3.
What are the key properties of methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromene-4-carboxylate?
methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 318.18 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 90299087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).