(E)-8-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-en-2-one

C22H41BO4Si — CID 102396891

IUPAC(E)-8-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-en-2-one
SMILESC=C(/C(=C/CCC(C)=O)B1OC(C)(C)C(C)(C)O1)C(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H41BO4Si/c1-16(24)14-13-15-19(23-26-21(7,8)22(9,10)27-23)17(2)18(3)25-28(11,12)20(4,5)6/h15,18H,2,13-14H2,1,3-12H3/b19-15-
InChIKeyCGUWSFCYSDDRID-CYVLTUHYSA-N
MW408.46 g/mol
LogP5.88
Rot. Bonds8

About (E)-8-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-en-2-one

(E)-8-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-en-2-one (PubChem CID 102396891) has the molecular formula C22H41BO4Si and a molecular weight of 408.46 g/mol. Its IUPAC name is (E)-8-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-en-2-one.

Molecular Properties

Compound Name(E)-8-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-en-2-one
PubChem CID102396891
Molecular FormulaC22H41BO4Si
Molecular Weight408.46 g/mol
Exact Mass408.29
IUPAC Name(E)-8-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-en-2-one
SMILESC=C(/C(=C/CCC(C)=O)B1OC(C)(C)C(C)(C)O1)C(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H41BO4Si/c1-16(24)14-13-15-19(23-26-21(7,8)22(9,10)27-23)17(2)18(3)25-28(11,12)20(4,5)6/h15,18H,2,13-14H2,1,3-12H3/b19-15-
InChIKeyCGUWSFCYSDDRID-CYVLTUHYSA-N
XLogP5.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-8-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-en-2-one?
The IUPAC name of (E)-8-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-en-2-one (CID 102396891) is (E)-8-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-en-2-one.
What is the SMILES notation for (E)-8-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-en-2-one?
The canonical SMILES for (E)-8-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-en-2-one is C=C(/C(=C/CCC(C)=O)B1OC(C)(C)C(C)(C)O1)C(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E)-8-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-en-2-one?
The InChIKey is CGUWSFCYSDDRID-CYVLTUHYSA-N. The full InChI is InChI=1S/C22H41BO4Si/c1-16(24)14-13-15-19(23-26-21(7,8)22(9,10)27-23)17(2)18(3)25-28(11,12)20(4,5)6/h15,18H,2,13-14H2,1,3-12H3/b19-15-.
What are the key properties of (E)-8-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-en-2-one?
(E)-8-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-en-2-one has a molecular weight of 408.46 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-en-2-one is sourced from PubChem (CID 102396891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).