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

C16H23BO4 — CID 172645565

IUPAC2-[3-(1,3-dioxan-5-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(C3COCOC3)c2)OC1(C)C
InChIInChI=1S/C16H23BO4/c1-15(2)16(3,4)21-17(20-15)14-7-5-6-12(8-14)13-9-18-11-19-10-13/h5-8,13H,9-11H2,1-4H3
InChIKeyJJUFJANRRASPBR-UHFFFAOYSA-N
MW290.17 g/mol
LogP2.07
Rot. Bonds2

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

2-[3-(1,3-dioxan-5-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 172645565) has the molecular formula C16H23BO4 and a molecular weight of 290.17 g/mol. Its IUPAC name is 2-[3-(1,3-dioxan-5-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-(1,3-dioxan-5-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID172645565
Molecular FormulaC16H23BO4
Molecular Weight290.17 g/mol
Exact Mass290.17
IUPAC Name2-[3-(1,3-dioxan-5-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(C3COCOC3)c2)OC1(C)C
InChIInChI=1S/C16H23BO4/c1-15(2)16(3,4)21-17(20-15)14-7-5-6-12(8-14)13-9-18-11-19-10-13/h5-8,13H,9-11H2,1-4H3
InChIKeyJJUFJANRRASPBR-UHFFFAOYSA-N
XLogP2.07
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.17
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 172643945
2-[3-(1,3-dioxan-5-yl)-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172644907
2-[3-chloro-4-(oxetan-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645003
3-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 172645592
2-[4-cyclopropyl-3-(oxolan-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645354
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
2-[4-[(3-cyclopropylphenyl)-difluoromethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169023643
4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane
CID 130161711
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane
CID 54595580
N-cyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 139592744
2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
CID 157382639

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxan-5-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-(1,3-dioxan-5-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 172645565) is 2-[3-(1,3-dioxan-5-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-(1,3-dioxan-5-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-(1,3-dioxan-5-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(C3COCOC3)c2)OC1(C)C.
What is the InChIKey of 2-[3-(1,3-dioxan-5-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is JJUFJANRRASPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BO4/c1-15(2)16(3,4)21-17(20-15)14-7-5-6-12(8-14)13-9-18-11-19-10-13/h5-8,13H,9-11H2,1-4H3.
What are the key properties of 2-[3-(1,3-dioxan-5-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-(1,3-dioxan-5-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 290.17 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxan-5-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 172645565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).