[(2E,3S,5S)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-10-methyl-6-methylideneundec-9-en-7-ynyl] acetate

C31H54O6Si2 — CID 25208764

IUPAC[(2E,3S,5S)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-10-methyl-6-methylideneundec-9-en-7-ynyl] acetate
SMILESC=C(C#CC=C(C)C)[C@H](C[C@H](OC(C)=O)/C(=C/CO[Si](C)(C)C(C)(C)C)COC(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H54O6Si2/c1-23(2)17-16-18-24(3)28(37-39(14,15)31(9,10)11)21-29(36-26(5)33)27(22-34-25(4)32)19-20-35-38(12,13)30(6,7)8/h17,19,28-29H,3,20-22H2,1-2,4-15H3/b27-19+/t28-,29-/m0/s1
InChIKeyYQNJRRLOJRKLSX-QZNAQZDBSA-N
MW578.94 g/mol
LogP7.74
Rot. Bonds12

About [(2E,3S,5S)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-10-methyl-6-methylideneundec-9-en-7-ynyl] acetate

[(2E,3S,5S)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-10-methyl-6-methylideneundec-9-en-7-ynyl] acetate (PubChem CID 25208764) has the molecular formula C31H54O6Si2 and a molecular weight of 578.94 g/mol. Its IUPAC name is [(2E,3S,5S)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-10-methyl-6-methylideneundec-9-en-7-ynyl] acetate.

Molecular Properties

Compound Name[(2E,3S,5S)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-10-methyl-6-methylideneundec-9-en-7-ynyl] acetate
PubChem CID25208764
Molecular FormulaC31H54O6Si2
Molecular Weight578.94 g/mol
Exact Mass578.35
IUPAC Name[(2E,3S,5S)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-10-methyl-6-methylideneundec-9-en-7-ynyl] acetate
SMILESC=C(C#CC=C(C)C)[C@H](C[C@H](OC(C)=O)/C(=C/CO[Si](C)(C)C(C)(C)C)COC(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H54O6Si2/c1-23(2)17-16-18-24(3)28(37-39(14,15)31(9,10)11)21-29(36-26(5)33)27(22-34-25(4)32)19-20-35-38(12,13)30(6,7)8/h17,19,28-29H,3,20-22H2,1-2,4-15H3/b27-19+/t28-,29-/m0/s1
InChIKeyYQNJRRLOJRKLSX-QZNAQZDBSA-N
XLogP7.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.94
LogP ≤ 57.74
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2E,3S,5S)-3-acetyloxy-2-(2-hydroxyethylidene)-10-methyl-6-methylidene-5-triethylsilyloxyundec-9-en-7-ynyl] acetate
CID 25208610
[(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-2-(2-oxoethylidene)-5-triethylsilyloxyundec-9-en-7-ynyl] acetate
CID 25208644
[(E,12S,17S)-12,17-bis[[tert-butyl(dimethyl)silyl]oxy]nonadec-10-en-13,15-diynyl] acetate
CID 134977625
[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate
CID 57016053
[1-[2-[6-[Tert-butyl(dimethyl)silyl]oxyhexa-1,3-diynyl]cyclohexen-1-yl]-3-trimethylsilylprop-2-ynyl] acetate
CID 89719118
11-[tert-butyl(dimethyl)silyl]oxy-7-[2-methoxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 90864726
11-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 90911112
acetic acid;[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate
CID 159587713
[(6E,10E,14E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,11,15,19-tetramethylicosa-1,6,10,14,18-pentaen-3-yl] acetate
CID 10768565
diethyl (2E,4R,8R,9E)-4,6,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2,10-dimethylundeca-2,9-dienedioate
CID 10985310
3-[[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]methoxy]prop-1-ynyl-trimethylsilane
CID 11070687
[(2R,6E,8E,10R,12S)-14-[tert-butyl(dimethyl)silyl]oxy-10,12-dimethoxytetradeca-6,8-dien-2-yl] acetate
CID 11123112

Frequently Asked Questions

What is the IUPAC name of [(2E,3S,5S)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-10-methyl-6-methylideneundec-9-en-7-ynyl] acetate?
The IUPAC name of [(2E,3S,5S)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-10-methyl-6-methylideneundec-9-en-7-ynyl] acetate (CID 25208764) is [(2E,3S,5S)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-10-methyl-6-methylideneundec-9-en-7-ynyl] acetate.
What is the SMILES notation for [(2E,3S,5S)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-10-methyl-6-methylideneundec-9-en-7-ynyl] acetate?
The canonical SMILES for [(2E,3S,5S)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-10-methyl-6-methylideneundec-9-en-7-ynyl] acetate is C=C(C#CC=C(C)C)[C@H](C[C@H](OC(C)=O)/C(=C/CO[Si](C)(C)C(C)(C)C)COC(C)=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2E,3S,5S)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-10-methyl-6-methylideneundec-9-en-7-ynyl] acetate?
The InChIKey is YQNJRRLOJRKLSX-QZNAQZDBSA-N. The full InChI is InChI=1S/C31H54O6Si2/c1-23(2)17-16-18-24(3)28(37-39(14,15)31(9,10)11)21-29(36-26(5)33)27(22-34-25(4)32)19-20-35-38(12,13)30(6,7)8/h17,19,28-29H,3,20-22H2,1-2,4-15H3/b27-19+/t28-,29-/m0/s1.
What are the key properties of [(2E,3S,5S)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-10-methyl-6-methylideneundec-9-en-7-ynyl] acetate?
[(2E,3S,5S)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-10-methyl-6-methylideneundec-9-en-7-ynyl] acetate has a molecular weight of 578.94 g/mol, XLogP of 7.74, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,3S,5S)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-10-methyl-6-methylideneundec-9-en-7-ynyl] acetate is sourced from PubChem (CID 25208764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).