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

C25H38O6Si — CID 25208644

IUPAC[(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-2-(2-oxoethylidene)-5-triethylsilyloxyundec-9-en-7-ynyl] acetate
SMILESC=C(C#CC=C(C)C)[C@H](C[C@H](OC(C)=O)/C(=C/C=O)COC(C)=O)O[Si](CC)(CC)CC
InChIInChI=1S/C25H38O6Si/c1-9-32(10-2,11-3)31-24(20(6)14-12-13-19(4)5)17-25(30-22(8)28)23(15-16-26)18-29-21(7)27/h13,15-16,24-25H,6,9-11,17-18H2,1-5,7-8H3/b23-15+/t24-,25-/m0/s1
InChIKeyHFDHOLCMOJNIEO-ZMBOCJRHSA-N
MW462.66 g/mol
LogP4.91
Rot. Bonds13

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

[(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-2-(2-oxoethylidene)-5-triethylsilyloxyundec-9-en-7-ynyl] acetate (PubChem CID 25208644) has the molecular formula C25H38O6Si and a molecular weight of 462.66 g/mol. Its IUPAC name is [(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-2-(2-oxoethylidene)-5-triethylsilyloxyundec-9-en-7-ynyl] acetate.

Molecular Properties

Compound Name[(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-2-(2-oxoethylidene)-5-triethylsilyloxyundec-9-en-7-ynyl] acetate
PubChem CID25208644
Molecular FormulaC25H38O6Si
Molecular Weight462.66 g/mol
Exact Mass462.24
IUPAC Name[(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-2-(2-oxoethylidene)-5-triethylsilyloxyundec-9-en-7-ynyl] acetate
SMILESC=C(C#CC=C(C)C)[C@H](C[C@H](OC(C)=O)/C(=C/C=O)COC(C)=O)O[Si](CC)(CC)CC
InChIInChI=1S/C25H38O6Si/c1-9-32(10-2,11-3)31-24(20(6)14-12-13-19(4)5)17-25(30-22(8)28)23(15-16-26)18-29-21(7)27/h13,15-16,24-25H,6,9-11,17-18H2,1-5,7-8H3/b23-15+/t24-,25-/m0/s1
InChIKeyHFDHOLCMOJNIEO-ZMBOCJRHSA-N
XLogP4.91
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-3-prop-2-enyl-2H-furan-5-one
CID 44817643
[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate
CID 57016053
diethyl (2E,4R,8R,9E)-4,6,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2,10-dimethylundeca-2,9-dienedioate
CID 10985310
(E,4S)-6-(5-oxo-2H-furan-3-yl)-4-tri(propan-2-yl)silyloxyhex-2-enal
CID 11245118
[(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-5-triethylsilyloxy-2-(2-triethylsilyloxyethylidene)undec-9-en-7-ynyl] acetate
CID 25208643
[(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
[(2E,3S,5S)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-5-hydroxy-10-methyl-6-methylideneundec-9-en-7-ynyl] acetate
CID 44472337
[(2E,3S,5S)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethylidene)-10-methyl-6-methylideneundec-9-en-7-ynyl] acetate
CID 44472343
[(2E,3S,5S)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-10-methyl-6-methylidene-2-(2-oxoethylidene)undec-9-en-7-ynyl] acetate
CID 44472452
2-trimethylsilylethyl (E,7S,9R)-7-acetyloxy-3-methyl-9-triethylsilyloxydec-2-enoate
CID 46846107
2-trimethylsilylethyl (Z,7S,9R)-7-acetyloxy-3-methyl-9-triethylsilyloxydec-2-enoate
CID 46846108

Frequently Asked Questions

What is the IUPAC name of [(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-2-(2-oxoethylidene)-5-triethylsilyloxyundec-9-en-7-ynyl] acetate?
The IUPAC name of [(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-2-(2-oxoethylidene)-5-triethylsilyloxyundec-9-en-7-ynyl] acetate (CID 25208644) is [(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-2-(2-oxoethylidene)-5-triethylsilyloxyundec-9-en-7-ynyl] acetate.
What is the SMILES notation for [(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-2-(2-oxoethylidene)-5-triethylsilyloxyundec-9-en-7-ynyl] acetate?
The canonical SMILES for [(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-2-(2-oxoethylidene)-5-triethylsilyloxyundec-9-en-7-ynyl] acetate is C=C(C#CC=C(C)C)[C@H](C[C@H](OC(C)=O)/C(=C/C=O)COC(C)=O)O[Si](CC)(CC)CC.
What is the InChIKey of [(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-2-(2-oxoethylidene)-5-triethylsilyloxyundec-9-en-7-ynyl] acetate?
The InChIKey is HFDHOLCMOJNIEO-ZMBOCJRHSA-N. The full InChI is InChI=1S/C25H38O6Si/c1-9-32(10-2,11-3)31-24(20(6)14-12-13-19(4)5)17-25(30-22(8)28)23(15-16-26)18-29-21(7)27/h13,15-16,24-25H,6,9-11,17-18H2,1-5,7-8H3/b23-15+/t24-,25-/m0/s1.
What are the key properties of [(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-2-(2-oxoethylidene)-5-triethylsilyloxyundec-9-en-7-ynyl] acetate?
[(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-2-(2-oxoethylidene)-5-triethylsilyloxyundec-9-en-7-ynyl] acetate has a molecular weight of 462.66 g/mol, XLogP of 4.91, 13 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-2-(2-oxoethylidene)-5-triethylsilyloxyundec-9-en-7-ynyl] acetate is sourced from PubChem (CID 25208644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).