[(1R,4S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-(2-oxoethyl)cyclopent-2-en-1-yl] acetate

C23H40O4Si — CID 11486646

IUPAC[(1R,4S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-(2-oxoethyl)cyclopent-2-en-1-yl] acetate
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@@H](CC=O)C=C[C@H]1OC(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H40O4Si/c1-8-9-10-11-20(27-28(6,7)23(3,4)5)13-14-21-19(16-17-24)12-15-22(21)26-18(2)25/h12-15,17,19-22H,8-11,16H2,1-7H3/b14-13+/t19-,20+,21-,22-/m1/s1
InChIKeySZRCLQYLKSSSJC-COWZSFORSA-N
MW408.66 g/mol
LogP5.84
Rot. Bonds11

About [(1R,4S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-(2-oxoethyl)cyclopent-2-en-1-yl] acetate

[(1R,4S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-(2-oxoethyl)cyclopent-2-en-1-yl] acetate (PubChem CID 11486646) has the molecular formula C23H40O4Si and a molecular weight of 408.66 g/mol. Its IUPAC name is [(1R,4S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-(2-oxoethyl)cyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-(2-oxoethyl)cyclopent-2-en-1-yl] acetate
PubChem CID11486646
Molecular FormulaC23H40O4Si
Molecular Weight408.66 g/mol
Exact Mass408.27
IUPAC Name[(1R,4S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-(2-oxoethyl)cyclopent-2-en-1-yl] acetate
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@@H](CC=O)C=C[C@H]1OC(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H40O4Si/c1-8-9-10-11-20(27-28(6,7)23(3,4)5)13-14-21-19(16-17-24)12-15-22(21)26-18(2)25/h12-15,17,19-22H,8-11,16H2,1-7H3/b14-13+/t19-,20+,21-,22-/m1/s1
InChIKeySZRCLQYLKSSSJC-COWZSFORSA-N
XLogP5.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.66
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 [(1R,4S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-(2-oxoethyl)cyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1R,4S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-(2-oxoethyl)cyclopent-2-en-1-yl] acetate (CID 11486646) is [(1R,4S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-(2-oxoethyl)cyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-(2-oxoethyl)cyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-(2-oxoethyl)cyclopent-2-en-1-yl] acetate is CCCCC[C@@H](/C=C/[C@@H]1[C@@H](CC=O)C=C[C@H]1OC(C)=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,4S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-(2-oxoethyl)cyclopent-2-en-1-yl] acetate?
The InChIKey is SZRCLQYLKSSSJC-COWZSFORSA-N. The full InChI is InChI=1S/C23H40O4Si/c1-8-9-10-11-20(27-28(6,7)23(3,4)5)13-14-21-19(16-17-24)12-15-22(21)26-18(2)25/h12-15,17,19-22H,8-11,16H2,1-7H3/b14-13+/t19-,20+,21-,22-/m1/s1.
What are the key properties of [(1R,4S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-(2-oxoethyl)cyclopent-2-en-1-yl] acetate?
[(1R,4S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-(2-oxoethyl)cyclopent-2-en-1-yl] acetate has a molecular weight of 408.66 g/mol, XLogP of 5.84, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-(2-oxoethyl)cyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 11486646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).