[(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

C22H28O5Si — CID 134844653

IUPAC[(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
SMILESCC(=O)OC/C=C/[C@@H]1O[C@H]1[C@@H]1O[C@H]1C#CC#CC#CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H28O5Si/c1-17(23)24-15-12-14-19-21(27-19)20-18(26-20)13-10-8-7-9-11-16-25-28(5,6)22(2,3)4/h12,14,18-21H,15-16H2,1-6H3/b14-12+/t18-,19-,20+,21+/m0/s1
InChIKeyXFFVNXATZWFBNQ-FPKCDSDLSA-N
MW400.55 g/mol
LogP2.67
Rot. Bonds6

About [(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

[(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 (PubChem CID 134844653) has the molecular formula C22H28O5Si and a molecular weight of 400.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134844653
Molecular FormulaC22H28O5Si
Molecular Weight400.55 g/mol
Exact Mass400.17
IUPAC Name[(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
SMILESCC(=O)OC/C=C/[C@@H]1O[C@H]1[C@@H]1O[C@H]1C#CC#CC#CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H28O5Si/c1-17(23)24-15-12-14-19-21(27-19)20-18(26-20)13-10-8-7-9-11-16-25-28(5,6)22(2,3)4/h12,14,18-21H,15-16H2,1-6H3/b14-12+/t18-,19-,20+,21+/m0/s1
InChIKeyXFFVNXATZWFBNQ-FPKCDSDLSA-N
XLogP2.67
TPSA60.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
[(Z,1R)-4-prop-2-enoxy-1-[(2S,3S)-3-(1-triethylsilyloxyprop-2-ynyl)oxiran-2-yl]but-2-enyl] acetate
CID 101513449
ethyl (E)-3-[(2S,3R)-3-[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]oxiran-2-yl]prop-2-enoate
CID 134844355
[(E)-3-[(2S,3R)-3-[(2R,3S)-3-ethynyloxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate
CID 134844410
[(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
[(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
[(1R)-1-[(2S,3S)-3-(1-triethylsilyloxyprop-2-ynyl)oxiran-2-yl]prop-2-enyl] acetate
CID 135074338
[(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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC/C=C/[C@@H]1O[C@H]1[C@@H]1O[C@H]1C#CC#CC#CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(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?
The InChIKey is XFFVNXATZWFBNQ-FPKCDSDLSA-N. The full InChI is InChI=1S/C22H28O5Si/c1-17(23)24-15-12-14-19-21(27-19)20-18(26-20)13-10-8-7-9-11-16-25-28(5,6)22(2,3)4/h12,14,18-21H,15-16H2,1-6H3/b14-12+/t18-,19-,20+,21+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 400.55 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134844653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).