3-(oxan-2-yloxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

C19H27BO6 — CID 59515301

IUPAC3-(oxan-2-yloxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCC1(C)OB(c2c(C=O)cccc2OCOC2CCCCO2)OC1(C)C
InChIInChI=1S/C19H27BO6/c1-18(2)19(3,4)26-20(25-18)17-14(12-21)8-7-9-15(17)23-13-24-16-10-5-6-11-22-16/h7-9,12,16H,5-6,10-11,13H2,1-4H3
InChIKeyWTUZYDIUXAPGEJ-UHFFFAOYSA-N
MW362.23 g/mol
LogP2.68
Rot. Bonds6

About 3-(oxan-2-yloxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

3-(oxan-2-yloxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (PubChem CID 59515301) has the molecular formula C19H27BO6 and a molecular weight of 362.23 g/mol. Its IUPAC name is 3-(oxan-2-yloxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.

Molecular Properties

Compound Name3-(oxan-2-yloxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
PubChem CID59515301
Molecular FormulaC19H27BO6
Molecular Weight362.23 g/mol
Exact Mass362.19
IUPAC Name3-(oxan-2-yloxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCC1(C)OB(c2c(C=O)cccc2OCOC2CCCCO2)OC1(C)C
InChIInChI=1S/C19H27BO6/c1-18(2)19(3,4)26-20(25-18)17-14(12-21)8-7-9-15(17)23-13-24-16-10-5-6-11-22-16/h7-9,12,16H,5-6,10-11,13H2,1-4H3
InChIKeyWTUZYDIUXAPGEJ-UHFFFAOYSA-N
XLogP2.68
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-2-yloxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The IUPAC name of 3-(oxan-2-yloxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (CID 59515301) is 3-(oxan-2-yloxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.
What is the SMILES notation for 3-(oxan-2-yloxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The canonical SMILES for 3-(oxan-2-yloxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is CC1(C)OB(c2c(C=O)cccc2OCOC2CCCCO2)OC1(C)C.
What is the InChIKey of 3-(oxan-2-yloxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The InChIKey is WTUZYDIUXAPGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BO6/c1-18(2)19(3,4)26-20(25-18)17-14(12-21)8-7-9-15(17)23-13-24-16-10-5-6-11-22-16/h7-9,12,16H,5-6,10-11,13H2,1-4H3.
What are the key properties of 3-(oxan-2-yloxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
3-(oxan-2-yloxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde has a molecular weight of 362.23 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-2-yloxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is sourced from PubChem (CID 59515301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).