[(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-1-en-5-yn-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-3,7,10-tris(triethylsilyloxy)decanoate

C43H79NO6SSi3 — CID 56964042

IUPAC[(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-1-en-5-yn-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-3,7,10-tris(triethylsilyloxy)decanoate
SMILESC#CC[C@H](OC(=O)C[C@H](O[Si](CC)(CC)CC)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)CCO[Si](CC)(CC)CC)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C43H79NO6SSi3/c1-17-27-38(34(12)30-37-32-51-36(14)44-37)48-40(45)31-39(49-53(21-5,22-6)23-7)43(15,16)42(46)35(13)41(50-54(24-8,25-9)26-10)33(11)28-29-47-52(18-2,19-3)20-4/h1,30,32-33,35,38-39,41H,18-29,31H2,2-16H3/b34-30+/t33-,35+,38-,39-,41-/m0/s1
InChIKeyHDSSALHCKAUJST-IYRPXCRPSA-N
MW822.43 g/mol
LogP12.24
Rot. Bonds28

About [(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-1-en-5-yn-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-3,7,10-tris(triethylsilyloxy)decanoate

[(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-1-en-5-yn-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-3,7,10-tris(triethylsilyloxy)decanoate (PubChem CID 56964042) has the molecular formula C43H79NO6SSi3 and a molecular weight of 822.43 g/mol. Its IUPAC name is [(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-1-en-5-yn-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-3,7,10-tris(triethylsilyloxy)decanoate.

Molecular Properties

Compound Name[(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-1-en-5-yn-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-3,7,10-tris(triethylsilyloxy)decanoate
PubChem CID56964042
Molecular FormulaC43H79NO6SSi3
Molecular Weight822.43 g/mol
Exact Mass821.49
IUPAC Name[(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-1-en-5-yn-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-3,7,10-tris(triethylsilyloxy)decanoate
SMILESC#CC[C@H](OC(=O)C[C@H](O[Si](CC)(CC)CC)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)CCO[Si](CC)(CC)CC)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C43H79NO6SSi3/c1-17-27-38(34(12)30-37-32-51-36(14)44-37)48-40(45)31-39(49-53(21-5,22-6)23-7)43(15,16)42(46)35(13)41(50-54(24-8,25-9)26-10)33(11)28-29-47-52(18-2,19-3)20-4/h1,30,32-33,35,38-39,41H,18-29,31H2,2-16H3/b34-30+/t33-,35+,38-,39-,41-/m0/s1
InChIKeyHDSSALHCKAUJST-IYRPXCRPSA-N
XLogP12.24
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.43
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-1-en-5-yn-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-3,7,10-tris(triethylsilyloxy)decanoate?
The IUPAC name of [(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-1-en-5-yn-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-3,7,10-tris(triethylsilyloxy)decanoate (CID 56964042) is [(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-1-en-5-yn-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-3,7,10-tris(triethylsilyloxy)decanoate.
What is the SMILES notation for [(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-1-en-5-yn-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-3,7,10-tris(triethylsilyloxy)decanoate?
The canonical SMILES for [(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-1-en-5-yn-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-3,7,10-tris(triethylsilyloxy)decanoate is C#CC[C@H](OC(=O)C[C@H](O[Si](CC)(CC)CC)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)CCO[Si](CC)(CC)CC)/C(C)=C/c1csc(C)n1.
What is the InChIKey of [(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-1-en-5-yn-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-3,7,10-tris(triethylsilyloxy)decanoate?
The InChIKey is HDSSALHCKAUJST-IYRPXCRPSA-N. The full InChI is InChI=1S/C43H79NO6SSi3/c1-17-27-38(34(12)30-37-32-51-36(14)44-37)48-40(45)31-39(49-53(21-5,22-6)23-7)43(15,16)42(46)35(13)41(50-54(24-8,25-9)26-10)33(11)28-29-47-52(18-2,19-3)20-4/h1,30,32-33,35,38-39,41H,18-29,31H2,2-16H3/b34-30+/t33-,35+,38-,39-,41-/m0/s1.
What are the key properties of [(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-1-en-5-yn-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-3,7,10-tris(triethylsilyloxy)decanoate?
[(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-1-en-5-yn-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-3,7,10-tris(triethylsilyloxy)decanoate has a molecular weight of 822.43 g/mol, XLogP of 12.24, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-1-en-5-yn-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-3,7,10-tris(triethylsilyloxy)decanoate is sourced from PubChem (CID 56964042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).