[(E,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-7-(oxan-2-yloxy)hept-5-en-2-yl] hex-4-ynoate

C25H42O5Si — CID 42631872

IUPAC[(E,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-7-(oxan-2-yloxy)hept-5-en-2-yl] hex-4-ynoate
SMILESC=C(/C=C/COC1CCCCO1)C[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)CCC#CC
InChIInChI=1S/C25H42O5Si/c1-8-9-10-15-23(26)30-22(20-29-31(6,7)25(3,4)5)19-21(2)14-13-18-28-24-16-11-12-17-27-24/h13-14,22,24H,2,10-12,15-20H2,1,3-7H3/b14-13+/t22-,24?/m1/s1
InChIKeyCSCIJZJBBTUYMC-LLCCEBCLSA-N
MW450.69 g/mol
LogP5.77
Rot. Bonds12

About [(E,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-7-(oxan-2-yloxy)hept-5-en-2-yl] hex-4-ynoate

[(E,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-7-(oxan-2-yloxy)hept-5-en-2-yl] hex-4-ynoate (PubChem CID 42631872) has the molecular formula C25H42O5Si and a molecular weight of 450.69 g/mol. Its IUPAC name is [(E,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-7-(oxan-2-yloxy)hept-5-en-2-yl] hex-4-ynoate.

Molecular Properties

Compound Name[(E,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-7-(oxan-2-yloxy)hept-5-en-2-yl] hex-4-ynoate
PubChem CID42631872
Molecular FormulaC25H42O5Si
Molecular Weight450.69 g/mol
Exact Mass450.28
IUPAC Name[(E,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-7-(oxan-2-yloxy)hept-5-en-2-yl] hex-4-ynoate
SMILESC=C(/C=C/COC1CCCCO1)C[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)CCC#CC
InChIInChI=1S/C25H42O5Si/c1-8-9-10-15-23(26)30-22(20-29-31(6,7)25(3,4)5)19-21(2)14-13-18-28-24-16-11-12-17-27-24/h13-14,22,24H,2,10-12,15-20H2,1,3-7H3/b14-13+/t22-,24?/m1/s1
InChIKeyCSCIJZJBBTUYMC-LLCCEBCLSA-N
XLogP5.77
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.69
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-4-[(2R)-oxan-2-yl]oxybut-2-enoate
CID 129386524
methyl (Z)-6-(oxan-2-yloxy)hex-4-enoate
CID 11310730
2-[(E)-4-(oxan-2-yloxy)but-2-enoxy]oxane
CID 14103518
(E)-7-(oxan-2-yloxy)hept-5-en-2-one
CID 10632332
(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(oxan-2-yloxymethyl)pent-4-en-2-ol
CID 11121088
2-[(2E,4E)-6-(oxan-2-yloxy)hexa-2,4-dienoxy]oxane
CID 14026777
tert-butyl-dimethyl-[(4E,8E,12E)-4,8,12-trimethyl-14-(oxan-2-yloxy)tetradeca-4,8,12-trienoxy]silane
CID 10928713
(2R)-2-[(E)-pent-2-en-4-ynoxy]oxane
CID 95562312
4-[(2S)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid
CID 134236426
2-but-2-enoxyoxolane
CID 86088707
(E)-2,12-bis(oxan-2-yloxy)dodec-10-en-6-one
CID 102126737
2-[(E)-hept-2-en-6-ynoxy]oxane
CID 14728076

Frequently Asked Questions

What is the IUPAC name of [(E,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-7-(oxan-2-yloxy)hept-5-en-2-yl] hex-4-ynoate?
The IUPAC name of [(E,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-7-(oxan-2-yloxy)hept-5-en-2-yl] hex-4-ynoate (CID 42631872) is [(E,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-7-(oxan-2-yloxy)hept-5-en-2-yl] hex-4-ynoate.
What is the SMILES notation for [(E,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-7-(oxan-2-yloxy)hept-5-en-2-yl] hex-4-ynoate?
The canonical SMILES for [(E,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-7-(oxan-2-yloxy)hept-5-en-2-yl] hex-4-ynoate is C=C(/C=C/COC1CCCCO1)C[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)CCC#CC.
What is the InChIKey of [(E,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-7-(oxan-2-yloxy)hept-5-en-2-yl] hex-4-ynoate?
The InChIKey is CSCIJZJBBTUYMC-LLCCEBCLSA-N. The full InChI is InChI=1S/C25H42O5Si/c1-8-9-10-15-23(26)30-22(20-29-31(6,7)25(3,4)5)19-21(2)14-13-18-28-24-16-11-12-17-27-24/h13-14,22,24H,2,10-12,15-20H2,1,3-7H3/b14-13+/t22-,24?/m1/s1.
What are the key properties of [(E,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-7-(oxan-2-yloxy)hept-5-en-2-yl] hex-4-ynoate?
[(E,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-7-(oxan-2-yloxy)hept-5-en-2-yl] hex-4-ynoate has a molecular weight of 450.69 g/mol, XLogP of 5.77, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-7-(oxan-2-yloxy)hept-5-en-2-yl] hex-4-ynoate is sourced from PubChem (CID 42631872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).