1-ethoxy-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanol

C19H29BO5 — CID 123270706

IUPAC1-ethoxy-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanol
SMILESCCOC(O)CC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)COC1
InChIInChI=1S/C19H29BO5/c1-6-23-16(21)11-19(12-22-13-19)14-7-9-15(10-8-14)20-24-17(2,3)18(4,5)25-20/h7-10,16,21H,6,11-13H2,1-5H3
InChIKeyVCVJJYARQBISKP-UHFFFAOYSA-N
MW348.25 g/mol
LogP2.00
Rot. Bonds6

About 1-ethoxy-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanol

1-ethoxy-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanol (PubChem CID 123270706) has the molecular formula C19H29BO5 and a molecular weight of 348.25 g/mol. Its IUPAC name is 1-ethoxy-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanol.

Molecular Properties

Compound Name1-ethoxy-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanol
PubChem CID123270706
Molecular FormulaC19H29BO5
Molecular Weight348.25 g/mol
Exact Mass348.21
IUPAC Name1-ethoxy-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanol
SMILESCCOC(O)CC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)COC1
InChIInChI=1S/C19H29BO5/c1-6-23-16(21)11-19(12-22-13-19)14-7-9-15(10-8-14)20-24-17(2,3)18(4,5)25-20/h7-10,16,21H,6,11-13H2,1-5H3
InChIKeyVCVJJYARQBISKP-UHFFFAOYSA-N
XLogP2.00
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 1-ethoxy-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanol?
The IUPAC name of 1-ethoxy-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanol (CID 123270706) is 1-ethoxy-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanol.
What is the SMILES notation for 1-ethoxy-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanol?
The canonical SMILES for 1-ethoxy-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanol is CCOC(O)CC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)COC1.
What is the InChIKey of 1-ethoxy-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanol?
The InChIKey is VCVJJYARQBISKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BO5/c1-6-23-16(21)11-19(12-22-13-19)14-7-9-15(10-8-14)20-24-17(2,3)18(4,5)25-20/h7-10,16,21H,6,11-13H2,1-5H3.
What are the key properties of 1-ethoxy-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanol?
1-ethoxy-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanol has a molecular weight of 348.25 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanol is sourced from PubChem (CID 123270706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).