[(Z)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-2-en-4-ynyl] acetate

C30H48O3Si2 — CID 10952873

IUPAC[(Z)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-2-en-4-ynyl] acetate
SMILESC=C(C#CC1(O[Si](C)(C)C(C)(C)C)CCC=C(C#C/C(C)=C\COC(C)=O)C1(C)C)C[Si](C)(C)C
InChIInChI=1S/C30H48O3Si2/c1-24(19-22-32-26(3)31)16-17-27-15-14-20-30(29(27,7)8,33-35(12,13)28(4,5)6)21-18-25(2)23-34(9,10)11/h15,19H,2,14,20,22-23H2,1,3-13H3/b24-19-
InChIKeyREUGXSMRYSKJRH-CLCOLTQESA-N
MW512.88 g/mol
LogP7.90
Rot. Bonds6

About [(Z)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-2-en-4-ynyl] acetate

[(Z)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-2-en-4-ynyl] acetate (PubChem CID 10952873) has the molecular formula C30H48O3Si2 and a molecular weight of 512.88 g/mol. Its IUPAC name is [(Z)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-2-en-4-ynyl] acetate.

Molecular Properties

Compound Name[(Z)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-2-en-4-ynyl] acetate
PubChem CID10952873
Molecular FormulaC30H48O3Si2
Molecular Weight512.88 g/mol
Exact Mass512.31
IUPAC Name[(Z)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-2-en-4-ynyl] acetate
SMILESC=C(C#CC1(O[Si](C)(C)C(C)(C)C)CCC=C(C#C/C(C)=C\COC(C)=O)C1(C)C)C[Si](C)(C)C
InChIInChI=1S/C30H48O3Si2/c1-24(19-22-32-26(3)31)16-17-27-15-14-20-30(29(27,7)8,33-35(12,13)28(4,5)6)21-18-25(2)23-34(9,10)11/h15,19H,2,14,20,22-23H2,1,3-13H3/b24-19-
InChIKeyREUGXSMRYSKJRH-CLCOLTQESA-N
XLogP7.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.88
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(Z)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-2-en-4-ynyl] acetate with MolForge

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Related Compounds

[(Z)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-2-en-4-ynyl] acetate;carbon monoxide;cobalt
CID 10952872
tert-butyl-[(Z)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-2-en-4-ynoxy]-dimethylsilane
CID 11017362
[(E,4R,5S,6S)-2,4,6-trimethyl-5-triethylsilyloxynon-2-en-8-ynyl] 2,2-dimethylpropanoate
CID 11246419
[(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate
CID 135922643
[(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate
CID 135922644

Frequently Asked Questions

What is the IUPAC name of [(Z)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-2-en-4-ynyl] acetate?
The IUPAC name of [(Z)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-2-en-4-ynyl] acetate (CID 10952873) is [(Z)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-2-en-4-ynyl] acetate.
What is the SMILES notation for [(Z)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-2-en-4-ynyl] acetate?
The canonical SMILES for [(Z)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-2-en-4-ynyl] acetate is C=C(C#CC1(O[Si](C)(C)C(C)(C)C)CCC=C(C#C/C(C)=C\COC(C)=O)C1(C)C)C[Si](C)(C)C.
What is the InChIKey of [(Z)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-2-en-4-ynyl] acetate?
The InChIKey is REUGXSMRYSKJRH-CLCOLTQESA-N. The full InChI is InChI=1S/C30H48O3Si2/c1-24(19-22-32-26(3)31)16-17-27-15-14-20-30(29(27,7)8,33-35(12,13)28(4,5)6)21-18-25(2)23-34(9,10)11/h15,19H,2,14,20,22-23H2,1,3-13H3/b24-19-.
What are the key properties of [(Z)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-2-en-4-ynyl] acetate?
[(Z)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-2-en-4-ynyl] acetate has a molecular weight of 512.88 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-2-en-4-ynyl] acetate is sourced from PubChem (CID 10952873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).