[(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-5-triethylsilyloxy-2-(2-triethylsilyloxyethylidene)undec-9-en-7-ynyl] acetate

C31H54O6Si2 — CID 25208643

IUPAC[(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-5-triethylsilyloxy-2-(2-triethylsilyloxyethylidene)undec-9-en-7-ynyl] acetate
SMILESC=C(C#CC=C(C)C)[C@H](C[C@H](OC(C)=O)/C(=C/CO[Si](CC)(CC)CC)COC(C)=O)O[Si](CC)(CC)CC
InChIInChI=1S/C31H54O6Si2/c1-12-38(13-2,14-3)35-22-21-29(24-34-27(10)32)31(36-28(11)33)23-30(26(9)20-18-19-25(7)8)37-39(15-4,16-5)17-6/h19,21,30-31H,9,12-17,22-24H2,1-8,10-11H3/b29-21+/t30-,31-/m0/s1
InChIKeyUZGLPHLZMFZCRK-WBOBDVGOSA-N
MW578.94 g/mol
LogP7.74
Rot. Bonds18

About [(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-5-triethylsilyloxy-2-(2-triethylsilyloxyethylidene)undec-9-en-7-ynyl] acetate

[(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-5-triethylsilyloxy-2-(2-triethylsilyloxyethylidene)undec-9-en-7-ynyl] acetate (PubChem CID 25208643) has the molecular formula C31H54O6Si2 and a molecular weight of 578.94 g/mol. Its IUPAC name is [(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-5-triethylsilyloxy-2-(2-triethylsilyloxyethylidene)undec-9-en-7-ynyl] acetate.

Molecular Properties

Compound Name[(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-5-triethylsilyloxy-2-(2-triethylsilyloxyethylidene)undec-9-en-7-ynyl] acetate
PubChem CID25208643
Molecular FormulaC31H54O6Si2
Molecular Weight578.94 g/mol
Exact Mass578.35
IUPAC Name[(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-5-triethylsilyloxy-2-(2-triethylsilyloxyethylidene)undec-9-en-7-ynyl] acetate
SMILESC=C(C#CC=C(C)C)[C@H](C[C@H](OC(C)=O)/C(=C/CO[Si](CC)(CC)CC)COC(C)=O)O[Si](CC)(CC)CC
InChIInChI=1S/C31H54O6Si2/c1-12-38(13-2,14-3)35-22-21-29(24-34-27(10)32)31(36-28(11)33)23-30(26(9)20-18-19-25(7)8)37-39(15-4,16-5)17-6/h19,21,30-31H,9,12-17,22-24H2,1-8,10-11H3/b29-21+/t30-,31-/m0/s1
InChIKeyUZGLPHLZMFZCRK-WBOBDVGOSA-N
XLogP7.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
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'}

Analyze [(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-5-triethylsilyloxy-2-(2-triethylsilyloxyethylidene)undec-9-en-7-ynyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-10-methyl-6-methylidene-5-triethylsilyloxy-2-(2-triethylsilyloxyethylidene)undec-9-en-7-ynyl] acetate?
The IUPAC name of [(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-5-triethylsilyloxy-2-(2-triethylsilyloxyethylidene)undec-9-en-7-ynyl] acetate (CID 25208643) is [(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-5-triethylsilyloxy-2-(2-triethylsilyloxyethylidene)undec-9-en-7-ynyl] acetate.
What is the SMILES notation for [(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-5-triethylsilyloxy-2-(2-triethylsilyloxyethylidene)undec-9-en-7-ynyl] acetate?
The canonical SMILES for [(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-5-triethylsilyloxy-2-(2-triethylsilyloxyethylidene)undec-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](CC)(CC)CC)COC(C)=O)O[Si](CC)(CC)CC.
What is the InChIKey of [(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-5-triethylsilyloxy-2-(2-triethylsilyloxyethylidene)undec-9-en-7-ynyl] acetate?
The InChIKey is UZGLPHLZMFZCRK-WBOBDVGOSA-N. The full InChI is InChI=1S/C31H54O6Si2/c1-12-38(13-2,14-3)35-22-21-29(24-34-27(10)32)31(36-28(11)33)23-30(26(9)20-18-19-25(7)8)37-39(15-4,16-5)17-6/h19,21,30-31H,9,12-17,22-24H2,1-8,10-11H3/b29-21+/t30-,31-/m0/s1.
What are the key properties of [(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-5-triethylsilyloxy-2-(2-triethylsilyloxyethylidene)undec-9-en-7-ynyl] acetate?
[(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-5-triethylsilyloxy-2-(2-triethylsilyloxyethylidene)undec-9-en-7-ynyl] acetate has a molecular weight of 578.94 g/mol, XLogP of 7.74, 18 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-10-methyl-6-methylidene-5-triethylsilyloxy-2-(2-triethylsilyloxyethylidene)undec-9-en-7-ynyl] acetate is sourced from PubChem (CID 25208643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).