2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-bromobenzoate;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate

C32H40BBrO8 — CID 160967033

IUPAC2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-bromobenzoate;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate
SMILESCC1(C)OB(C2=CCOCC2)OC1(C)C.COC(=O)c1ccc(Br)cc1.COC(=O)c1ccc(C2=CCOCC2)cc1
InChIInChI=1S/C13H14O3.C11H19BO3.C8H7BrO2/c1-15-13(14)12-4-2-10(3-5-12)11-6-8-16-9-7-11;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;1-11-8(10)6-2-4-7(9)5-3-6/h2-6H,7-9H2,1H3;5H,6-8H2,1-4H3;2-5H,1H3
InChIKeySXTJJNPKKIAHLQ-UHFFFAOYSA-N
MW643.38 g/mol
LogP6.48
Rot. Bonds4

About 2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-bromobenzoate;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate

2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-bromobenzoate;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate (PubChem CID 160967033) has the molecular formula C32H40BBrO8 and a molecular weight of 643.38 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-bromobenzoate;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate.

Molecular Properties

Compound Name2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-bromobenzoate;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate
PubChem CID160967033
Molecular FormulaC32H40BBrO8
Molecular Weight643.38 g/mol
Exact Mass642.20
IUPAC Name2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-bromobenzoate;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate
SMILESCC1(C)OB(C2=CCOCC2)OC1(C)C.COC(=O)c1ccc(Br)cc1.COC(=O)c1ccc(C2=CCOCC2)cc1
InChIInChI=1S/C13H14O3.C11H19BO3.C8H7BrO2/c1-15-13(14)12-4-2-10(3-5-12)11-6-8-16-9-7-11;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;1-11-8(10)6-2-4-7(9)5-3-6/h2-6H,7-9H2,1H3;5H,6-8H2,1-4H3;2-5H,1H3
InChIKeySXTJJNPKKIAHLQ-UHFFFAOYSA-N
XLogP6.48
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.38
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-bromobenzoate;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate?
The IUPAC name of 2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-bromobenzoate;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate (CID 160967033) is 2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-bromobenzoate;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate.
What is the SMILES notation for 2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-bromobenzoate;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate?
The canonical SMILES for 2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-bromobenzoate;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate is CC1(C)OB(C2=CCOCC2)OC1(C)C.COC(=O)c1ccc(Br)cc1.COC(=O)c1ccc(C2=CCOCC2)cc1.
What is the InChIKey of 2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-bromobenzoate;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate?
The InChIKey is SXTJJNPKKIAHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3.C11H19BO3.C8H7BrO2/c1-15-13(14)12-4-2-10(3-5-12)11-6-8-16-9-7-11;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;1-11-8(10)6-2-4-7(9)5-3-6/h2-6H,7-9H2,1H3;5H,6-8H2,1-4H3;2-5H,1H3.
What are the key properties of 2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-bromobenzoate;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate?
2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-bromobenzoate;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate has a molecular weight of 643.38 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-bromobenzoate;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate is sourced from PubChem (CID 160967033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).