2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole

C25H42B2O6 — CID 5366026

IUPAC2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole
SMILESC=CC(C)(CC/C=C(/C)CCC=C(C)C)OC1OC(C2COB(CC)O2)C2OB(CC)OC12
InChIInChI=1S/C25H42B2O6/c1-8-25(7,16-12-15-19(6)14-11-13-18(4)5)30-24-23-22(32-27(10-3)33-23)21(29-24)20-17-28-26(9-2)31-20/h8,13,15,20-24H,1,9-12,14,16-17H2,2-7H3/b19-15-
InChIKeyMHHWPLUXDJNDKI-CYVLTUHYSA-N
MW460.23 g/mol
LogP5.36
Rot. Bonds12

About 2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole

2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole (PubChem CID 5366026) has the molecular formula C25H42B2O6 and a molecular weight of 460.23 g/mol. Its IUPAC name is 2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole.

Molecular Properties

Compound Name2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole
PubChem CID5366026
Molecular FormulaC25H42B2O6
Molecular Weight460.23 g/mol
Exact Mass460.32
IUPAC Name2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole
SMILESC=CC(C)(CC/C=C(/C)CCC=C(C)C)OC1OC(C2COB(CC)O2)C2OB(CC)OC12
InChIInChI=1S/C25H42B2O6/c1-8-25(7,16-12-15-19(6)14-11-13-18(4)5)30-24-23-22(32-27(10-3)33-23)21(29-24)20-17-28-26(9-2)31-20/h8,13,15,20-24H,1,9-12,14,16-17H2,2-7H3/b19-15-
InChIKeyMHHWPLUXDJNDKI-CYVLTUHYSA-N
XLogP5.36
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.23
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole?
The IUPAC name of 2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole (CID 5366026) is 2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole.
What is the SMILES notation for 2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole?
The canonical SMILES for 2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole is C=CC(C)(CC/C=C(/C)CCC=C(C)C)OC1OC(C2COB(CC)O2)C2OB(CC)OC12.
What is the InChIKey of 2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole?
The InChIKey is MHHWPLUXDJNDKI-CYVLTUHYSA-N. The full InChI is InChI=1S/C25H42B2O6/c1-8-25(7,16-12-15-19(6)14-11-13-18(4)5)30-24-23-22(32-27(10-3)33-23)21(29-24)20-17-28-26(9-2)31-20/h8,13,15,20-24H,1,9-12,14,16-17H2,2-7H3/b19-15-.
What are the key properties of 2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole?
2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole has a molecular weight of 460.23 g/mol, XLogP of 5.36, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(2-ethyl-1,3,2-dioxaborolan-4-yl)-4-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborole is sourced from PubChem (CID 5366026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).