2-[3-(1,3-dioxan-5-yl)-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H25BO5 — CID 172644907

IUPAC2-[3-(1,3-dioxan-5-yl)-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(C2COCOC2)c1
InChIInChI=1S/C17H25BO5/c1-16(2)17(3,4)23-18(22-16)14-6-12(7-15(8-14)19-5)13-9-20-11-21-10-13/h6-8,13H,9-11H2,1-5H3
InChIKeyLSQGOYMAURFFAK-UHFFFAOYSA-N
MW320.19 g/mol
LogP2.08
Rot. Bonds3

About 2-[3-(1,3-dioxan-5-yl)-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-(1,3-dioxan-5-yl)-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 172644907) has the molecular formula C17H25BO5 and a molecular weight of 320.19 g/mol. Its IUPAC name is 2-[3-(1,3-dioxan-5-yl)-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-(1,3-dioxan-5-yl)-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID172644907
Molecular FormulaC17H25BO5
Molecular Weight320.19 g/mol
Exact Mass320.18
IUPAC Name2-[3-(1,3-dioxan-5-yl)-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(C2COCOC2)c1
InChIInChI=1S/C17H25BO5/c1-16(2)17(3,4)23-18(22-16)14-6-12(7-15(8-14)19-5)13-9-20-11-21-10-13/h6-8,13H,9-11H2,1-5H3
InChIKeyLSQGOYMAURFFAK-UHFFFAOYSA-N
XLogP2.08
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132508664
2-[3-(1,3-dioxan-5-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645565
3-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 172645592
3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 90102627
3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 11715768
2-(3-methoxy-5-propan-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164891377
3-methoxy-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 20775191
2-(3-cyclohexyl-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140885765
2-(2-cyclopropyl-6-fluoro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169153989
N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 56973232
2-(4-methoxy-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11288475
2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole
CID 172644599

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxan-5-yl)-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-(1,3-dioxan-5-yl)-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 172644907) is 2-[3-(1,3-dioxan-5-yl)-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-(1,3-dioxan-5-yl)-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-(1,3-dioxan-5-yl)-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1cc(B2OC(C)(C)C(C)(C)O2)cc(C2COCOC2)c1.
What is the InChIKey of 2-[3-(1,3-dioxan-5-yl)-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is LSQGOYMAURFFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BO5/c1-16(2)17(3,4)23-18(22-16)14-6-12(7-15(8-14)19-5)13-9-20-11-21-10-13/h6-8,13H,9-11H2,1-5H3.
What are the key properties of 2-[3-(1,3-dioxan-5-yl)-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-(1,3-dioxan-5-yl)-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 320.19 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxan-5-yl)-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 172644907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).