[(E,4R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-10-oxoundec-6-en-4-yl] acetate

C21H40O4Si — CID 11234502

IUPAC[(E,4R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-10-oxoundec-6-en-4-yl] acetate
SMILESCCC[C@H](C/C(C)=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(C)=O)OC(C)=O
InChIInChI=1S/C21H40O4Si/c1-11-12-19(24-18(5)23)13-15(2)14-20(16(3)17(4)22)25-26(9,10)21(6,7)8/h14,16,19-20H,11-13H2,1-10H3/b15-14+/t16-,19+,20+/m0/s1
InChIKeyNHFIGHMGBFZLJH-LOKRYCTOSA-N
MW384.63 g/mol
LogP5.67
Rot. Bonds10

About [(E,4R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-10-oxoundec-6-en-4-yl] acetate

[(E,4R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-10-oxoundec-6-en-4-yl] acetate (PubChem CID 11234502) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is [(E,4R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-10-oxoundec-6-en-4-yl] acetate.

Molecular Properties

Compound Name[(E,4R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-10-oxoundec-6-en-4-yl] acetate
PubChem CID11234502
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Name[(E,4R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-10-oxoundec-6-en-4-yl] acetate
SMILESCCC[C@H](C/C(C)=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(C)=O)OC(C)=O
InChIInChI=1S/C21H40O4Si/c1-11-12-19(24-18(5)23)13-15(2)14-20(16(3)17(4)22)25-26(9,10)21(6,7)8/h14,16,19-20H,11-13H2,1-10H3/b15-14+/t16-,19+,20+/m0/s1
InChIKeyNHFIGHMGBFZLJH-LOKRYCTOSA-N
XLogP5.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E,4R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-10-oxoundec-6-en-4-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate
CID 11245607
methyl (2E,6R,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate
CID 11280117
methyl (E,2S,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoate
CID 10477470
(4R,8S,9S,E)-8-((tert-butyldimethylsilyl)oxy)-6,9-dimethylundeca-6,10-dien-4-yl acetate
CID 163319751
methyl (5Z,10E)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxyheptadeca-5,10-dienoate
CID 12773789
Methyl 2-acetyl-10-(dimethyl t-butylsilyl)oxy-5,9-dimethyl-4,8-decadienate
CID 54555482
2-Acetyl-10-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyldeca-4,8-dienoic acid
CID 88524635
methyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate
CID 173665165
methyl (4Z,8E)-2-acetyl-9,13-dimethyl-5-(trimethylsilyloxymethyl)tetradeca-4,8,12-trienoate
CID 176234336
methyl (E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoate
CID 10093867
[(2E,6E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl] acetate
CID 10874487
[(E,4R,5R)-3,5-dimethyl-6-oxo-4-triethylsilyloxyoct-2-enyl] acetate
CID 11057012

Frequently Asked Questions

What is the IUPAC name of [(E,4R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-10-oxoundec-6-en-4-yl] acetate?
The IUPAC name of [(E,4R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-10-oxoundec-6-en-4-yl] acetate (CID 11234502) is [(E,4R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-10-oxoundec-6-en-4-yl] acetate.
What is the SMILES notation for [(E,4R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-10-oxoundec-6-en-4-yl] acetate?
The canonical SMILES for [(E,4R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-10-oxoundec-6-en-4-yl] acetate is CCC[C@H](C/C(C)=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(C)=O)OC(C)=O.
What is the InChIKey of [(E,4R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-10-oxoundec-6-en-4-yl] acetate?
The InChIKey is NHFIGHMGBFZLJH-LOKRYCTOSA-N. The full InChI is InChI=1S/C21H40O4Si/c1-11-12-19(24-18(5)23)13-15(2)14-20(16(3)17(4)22)25-26(9,10)21(6,7)8/h14,16,19-20H,11-13H2,1-10H3/b15-14+/t16-,19+,20+/m0/s1.
What are the key properties of [(E,4R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-10-oxoundec-6-en-4-yl] acetate?
[(E,4R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-10-oxoundec-6-en-4-yl] acetate has a molecular weight of 384.63 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-10-oxoundec-6-en-4-yl] acetate is sourced from PubChem (CID 11234502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).