[(E)-but-2-enyl] (Z)-7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate

C36H66O5Si2 — CID 59941514

IUPAC[(E)-but-2-enyl] (Z)-7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
SMILESC/C=C/COC(=O)CCC/C=C\C[C@H]1C(=O)CC(O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/C(CCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H66O5Si2/c1-13-15-19-22-29(40-42(9,10)35(3,4)5)25-26-31-30(23-20-17-18-21-24-34(38)39-27-16-14-2)32(37)28-33(31)41-43(11,12)36(6,7)8/h14,16-17,20,25-26,29-31,33H,13,15,18-19,21-24,27-28H2,1-12H3/b16-14+,20-17-,26-25+/t29?,30-,31-,33?/m1/s1
InChIKeyDTKDGRUNFNHEQH-ORBTVFFMSA-N
MW635.09 g/mol
LogP10.34
Rot. Bonds18

About [(E)-but-2-enyl] (Z)-7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate

[(E)-but-2-enyl] (Z)-7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate (PubChem CID 59941514) has the molecular formula C36H66O5Si2 and a molecular weight of 635.09 g/mol. Its IUPAC name is [(E)-but-2-enyl] (Z)-7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name[(E)-but-2-enyl] (Z)-7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
PubChem CID59941514
Molecular FormulaC36H66O5Si2
Molecular Weight635.09 g/mol
Exact Mass634.44
IUPAC Name[(E)-but-2-enyl] (Z)-7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
SMILESC/C=C/COC(=O)CCC/C=C\C[C@H]1C(=O)CC(O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/C(CCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H66O5Si2/c1-13-15-19-22-29(40-42(9,10)35(3,4)5)25-26-31-30(23-20-17-18-21-24-34(38)39-27-16-14-2)32(37)28-33(31)41-43(11,12)36(6,7)8/h14,16-17,20,25-26,29-31,33H,13,15,18-19,21-24,27-28H2,1-12H3/b16-14+,20-17-,26-25+/t29?,30-,31-,33?/m1/s1
InChIKeyDTKDGRUNFNHEQH-ORBTVFFMSA-N
XLogP10.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.09
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] (Z)-7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of [(E)-but-2-enyl] (Z)-7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate (CID 59941514) is [(E)-but-2-enyl] (Z)-7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for [(E)-but-2-enyl] (Z)-7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for [(E)-but-2-enyl] (Z)-7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate is C/C=C/COC(=O)CCC/C=C\C[C@H]1C(=O)CC(O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/C(CCCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E)-but-2-enyl] (Z)-7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is DTKDGRUNFNHEQH-ORBTVFFMSA-N. The full InChI is InChI=1S/C36H66O5Si2/c1-13-15-19-22-29(40-42(9,10)35(3,4)5)25-26-31-30(23-20-17-18-21-24-34(38)39-27-16-14-2)32(37)28-33(31)41-43(11,12)36(6,7)8/h14,16-17,20,25-26,29-31,33H,13,15,18-19,21-24,27-28H2,1-12H3/b16-14+,20-17-,26-25+/t29?,30-,31-,33?/m1/s1.
What are the key properties of [(E)-but-2-enyl] (Z)-7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate?
[(E)-but-2-enyl] (Z)-7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 635.09 g/mol, XLogP of 10.34, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] (Z)-7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 59941514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).