[(E,5Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-2-enyl] ethyl carbonate

C23H43BO6Si — CID 102210535

IUPAC[(E,5Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-2-enyl] ethyl carbonate
SMILESCCOC(=O)OC/C=C/C/C(=C/B1OC(C)(C)C(C)(C)O1)C(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H43BO6Si/c1-12-26-20(25)27-16-14-13-15-19(18(2)28-31(10,11)21(3,4)5)17-24-29-22(6,7)23(8,9)30-24/h13-14,17-18H,12,15-16H2,1-11H3/b14-13+,19-17-
InChIKeyMJXWTTVMRKWYMZ-JFXYMNFESA-N
MW454.49 g/mol
LogP6.07
Rot. Bonds9

About [(E,5Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-2-enyl] ethyl carbonate

[(E,5Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-2-enyl] ethyl carbonate (PubChem CID 102210535) has the molecular formula C23H43BO6Si and a molecular weight of 454.49 g/mol. Its IUPAC name is [(E,5Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-2-enyl] ethyl carbonate.

Molecular Properties

Compound Name[(E,5Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-2-enyl] ethyl carbonate
PubChem CID102210535
Molecular FormulaC23H43BO6Si
Molecular Weight454.49 g/mol
Exact Mass454.29
IUPAC Name[(E,5Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-2-enyl] ethyl carbonate
SMILESCCOC(=O)OC/C=C/C/C(=C/B1OC(C)(C)C(C)(C)O1)C(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H43BO6Si/c1-12-26-20(25)27-16-14-13-15-19(18(2)28-31(10,11)21(3,4)5)17-24-29-22(6,7)23(8,9)30-24/h13-14,17-18H,12,15-16H2,1-11H3/b14-13+,19-17-
InChIKeyMJXWTTVMRKWYMZ-JFXYMNFESA-N
XLogP6.07
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 56.07
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 [(E,5Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-2-enyl] ethyl carbonate?
The IUPAC name of [(E,5Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-2-enyl] ethyl carbonate (CID 102210535) is [(E,5Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-2-enyl] ethyl carbonate.
What is the SMILES notation for [(E,5Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-2-enyl] ethyl carbonate?
The canonical SMILES for [(E,5Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-2-enyl] ethyl carbonate is CCOC(=O)OC/C=C/C/C(=C/B1OC(C)(C)C(C)(C)O1)C(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E,5Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-2-enyl] ethyl carbonate?
The InChIKey is MJXWTTVMRKWYMZ-JFXYMNFESA-N. The full InChI is InChI=1S/C23H43BO6Si/c1-12-26-20(25)27-16-14-13-15-19(18(2)28-31(10,11)21(3,4)5)17-24-29-22(6,7)23(8,9)30-24/h13-14,17-18H,12,15-16H2,1-11H3/b14-13+,19-17-.
What are the key properties of [(E,5Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-2-enyl] ethyl carbonate?
[(E,5Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-2-enyl] ethyl carbonate has a molecular weight of 454.49 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,5Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-2-enyl] ethyl carbonate is sourced from PubChem (CID 102210535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).