2-[2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)phenyl]-1,3,2-dioxaborolane

C20H31BO8 — CID 542514

IUPAC2-[2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)phenyl]-1,3,2-dioxaborolane
SMILESc1ccc(C2COCCOCCOCCOCCOCCO2)c(B2OCCO2)c1
InChIInChI=1S/C20H31BO8/c1-2-4-19(21-28-15-16-29-21)18(3-1)20-17-26-12-11-24-8-7-22-5-6-23-9-10-25-13-14-27-20/h1-4,20H,5-17H2
InChIKeyLTORPCJUBZBBFY-UHFFFAOYSA-N
MW410.27 g/mol
LogP0.58
Rot. Bonds2

About 2-[2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)phenyl]-1,3,2-dioxaborolane

2-[2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)phenyl]-1,3,2-dioxaborolane (PubChem CID 542514) has the molecular formula C20H31BO8 and a molecular weight of 410.27 g/mol. Its IUPAC name is 2-[2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)phenyl]-1,3,2-dioxaborolane
PubChem CID542514
Molecular FormulaC20H31BO8
Molecular Weight410.27 g/mol
Exact Mass410.21
IUPAC Name2-[2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)phenyl]-1,3,2-dioxaborolane
SMILESc1ccc(C2COCCOCCOCCOCCOCCO2)c(B2OCCO2)c1
InChIInChI=1S/C20H31BO8/c1-2-4-19(21-28-15-16-29-21)18(3-1)20-17-26-12-11-24-8-7-22-5-6-23-9-10-25-13-14-27-20/h1-4,20H,5-17H2
InChIKeyLTORPCJUBZBBFY-UHFFFAOYSA-N
XLogP0.58
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2R)-1,4-dioxan-2-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 129322956
2-[2-(1,4-dioxan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 121207226
2-(2-bromophenyl)-1,4,7,10-tetraoxacyclododecane
CID 619658
2-anthracen-1-yl-1,4-dioxane
CID 87717766
2-[2-(1,4-dioxan-2-yl)phenyl]ethanamine
CID 57234479
2-[2-(1,4-dioxan-2-yl)phenyl]-1H-pyrrole
CID 67816806
2-(1,4-dioxan-2-yl)-6-methylbenzaldehyde
CID 175259315
(2S,21S)-4,7,10,13,16,19-hexaoxapentacyclo[20.6.6.02,21.023,28.029,34]tetratriaconta-23,25,27,29,31,33-hexaene
CID 14225605
2-(1,4-dioxan-2-yl)pyridine;hydrochloride
CID 174921928
3,6-bis(1,4-dioxan-2-yl)-2-phenylpyridine
CID 102494673
2-(1,4-dioxan-2-yl)terephthalaldehyde
CID 139816650
2-(4-bromo-3-cyclopropylphenyl)-1,4-dioxane
CID 172992198

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)phenyl]-1,3,2-dioxaborolane (CID 542514) is 2-[2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)phenyl]-1,3,2-dioxaborolane is c1ccc(C2COCCOCCOCCOCCOCCO2)c(B2OCCO2)c1.
What is the InChIKey of 2-[2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is LTORPCJUBZBBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BO8/c1-2-4-19(21-28-15-16-29-21)18(3-1)20-17-26-12-11-24-8-7-22-5-6-23-9-10-25-13-14-27-20/h1-4,20H,5-17H2.
What are the key properties of 2-[2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)phenyl]-1,3,2-dioxaborolane?
2-[2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 410.27 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 542514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).