[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[(1S)-1-hydroxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate

C26H40O5Si — CID 102325943

IUPAC[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[(1S)-1-hydroxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate
SMILESC=C(CC#CC)[C@H](O)[C@@H]1O[C@H]1C(=C)C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)CCC#CC
InChIInChI=1S/C26H40O5Si/c1-10-12-14-16-22(27)30-21(18-29-32(8,9)26(5,6)7)17-20(4)24-25(31-24)23(28)19(3)15-13-11-2/h21,23-25,28H,3-4,14-18H2,1-2,5-9H3/t21-,23-,24-,25-/m0/s1
InChIKeyMUABRPOBBJRLFJ-LFBFJMOVSA-N
MW460.69 g/mol
LogP4.77
Rot. Bonds12

About [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[(1S)-1-hydroxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate

[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[(1S)-1-hydroxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate (PubChem CID 102325943) has the molecular formula C26H40O5Si and a molecular weight of 460.69 g/mol. Its IUPAC name is [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[(1S)-1-hydroxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate.

Molecular Properties

Compound Name[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[(1S)-1-hydroxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate
PubChem CID102325943
Molecular FormulaC26H40O5Si
Molecular Weight460.69 g/mol
Exact Mass460.26
IUPAC Name[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[(1S)-1-hydroxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate
SMILESC=C(CC#CC)[C@H](O)[C@@H]1O[C@H]1C(=C)C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)CCC#CC
InChIInChI=1S/C26H40O5Si/c1-10-12-14-16-22(27)30-21(18-29-32(8,9)26(5,6)7)17-20(4)24-25(31-24)23(28)19(3)15-13-11-2/h21,23-25,28H,3-4,14-18H2,1-2,5-9H3/t21-,23-,24-,25-/m0/s1
InChIKeyMUABRPOBBJRLFJ-LFBFJMOVSA-N
XLogP4.77
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.69
LogP ≤ 54.77
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[(1S)-1-hydroxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate?
The IUPAC name of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[(1S)-1-hydroxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate (CID 102325943) is [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[(1S)-1-hydroxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate.
What is the SMILES notation for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[(1S)-1-hydroxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate?
The canonical SMILES for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[(1S)-1-hydroxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate is C=C(CC#CC)[C@H](O)[C@@H]1O[C@H]1C(=C)C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)CCC#CC.
What is the InChIKey of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[(1S)-1-hydroxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate?
The InChIKey is MUABRPOBBJRLFJ-LFBFJMOVSA-N. The full InChI is InChI=1S/C26H40O5Si/c1-10-12-14-16-22(27)30-21(18-29-32(8,9)26(5,6)7)17-20(4)24-25(31-24)23(28)19(3)15-13-11-2/h21,23-25,28H,3-4,14-18H2,1-2,5-9H3/t21-,23-,24-,25-/m0/s1.
What are the key properties of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[(1S)-1-hydroxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate?
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[(1S)-1-hydroxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate has a molecular weight of 460.69 g/mol, XLogP of 4.77, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[(1S)-1-hydroxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate is sourced from PubChem (CID 102325943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).