[(1S,2R,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

C24H36O4Si — CID 135060833

IUPAC[(1S,2R,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILESC=C(C#CC1=C[C@@H](OC(C)=O)[C@@H]2O[C@@H]2C1O[Si](CC)(CC)CC)CCC=C(C)C
InChIInChI=1S/C24H36O4Si/c1-8-29(9-2,10-3)28-22-20(15-14-18(6)13-11-12-17(4)5)16-21(26-19(7)25)23-24(22)27-23/h12,16,21-24H,6,8-11,13H2,1-5,7H3/t21-,22?,23+,24-/m1/s1
InChIKeyPQNRYGDFPRCXTK-RVOLFNBQSA-N
MW416.63 g/mol
LogP5.32
Rot. Bonds9

About [(1S,2R,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

[(1S,2R,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (PubChem CID 135060833) has the molecular formula C24H36O4Si and a molecular weight of 416.63 g/mol. Its IUPAC name is [(1S,2R,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
PubChem CID135060833
Molecular FormulaC24H36O4Si
Molecular Weight416.63 g/mol
Exact Mass416.24
IUPAC Name[(1S,2R,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILESC=C(C#CC1=C[C@@H](OC(C)=O)[C@@H]2O[C@@H]2C1O[Si](CC)(CC)CC)CCC=C(C)C
InChIInChI=1S/C24H36O4Si/c1-8-29(9-2,10-3)28-22-20(15-14-18(6)13-11-12-17(4)5)16-21(26-19(7)25)23-24(22)27-23/h12,16,21-24H,6,8-11,13H2,1-5,7H3/t21-,22?,23+,24-/m1/s1
InChIKeyPQNRYGDFPRCXTK-RVOLFNBQSA-N
XLogP5.32
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.63
LogP ≤ 55.32
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z,1R)-4-prop-2-enoxy-1-[(2S,3S)-3-(1-triethylsilyloxyhexa-2,4-diynyl)oxiran-2-yl]but-2-enyl] acetate
CID 25210043
[(1S,2R,5S,6S)-4-(3-methylbut-3-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 25210044
[(1S,2R,5R,6S)-4-(3-methylbut-3-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 25210045
[(1S,2R,6S)-4-[(E)-3-hydroxybut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 101513448
[(Z,1R)-4-prop-2-enoxy-1-[(2S,3S)-3-(1-triethylsilyloxyprop-2-ynyl)oxiran-2-yl]but-2-enyl] acetate
CID 101513449
[(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-trimethylsilyloxycyclohex-3-en-1-yl] acetate
CID 134836941
[(E)-3-[(2S,3R)-3-[(2R,3S)-3-[7-[tert-butyl(dimethyl)silyl]oxyhepta-1,3,5-triynyl]oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate
CID 134844653
[(1S,2R,6S)-4-(3-methylbut-3-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 135063513
[(1S,2R,5R,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 135064821
[(1S,2R,5S,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 135067651
triethyl-[[(1S,2R,5R,6R)-3-(3-methylbut-3-en-1-ynyl)-5-tri(propan-2-yl)silyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy]silane
CID 135067652
[(Z,1R)-1-[(2S,3S)-3-(9-methyl-1-triethylsilyloxydec-8-en-2,4-diynyl)oxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate
CID 135074596

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The IUPAC name of [(1S,2R,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (CID 135060833) is [(1S,2R,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.
What is the SMILES notation for [(1S,2R,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The canonical SMILES for [(1S,2R,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is C=C(C#CC1=C[C@@H](OC(C)=O)[C@@H]2O[C@@H]2C1O[Si](CC)(CC)CC)CCC=C(C)C.
What is the InChIKey of [(1S,2R,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The InChIKey is PQNRYGDFPRCXTK-RVOLFNBQSA-N. The full InChI is InChI=1S/C24H36O4Si/c1-8-29(9-2,10-3)28-22-20(15-14-18(6)13-11-12-17(4)5)16-21(26-19(7)25)23-24(22)27-23/h12,16,21-24H,6,8-11,13H2,1-5,7H3/t21-,22?,23+,24-/m1/s1.
What are the key properties of [(1S,2R,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
[(1S,2R,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate has a molecular weight of 416.63 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is sourced from PubChem (CID 135060833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).