[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(E)-2-phenylsulfanylethenyl]cyclopropyl] acetate

C20H30O3SSi — CID 10970893

IUPAC[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(E)-2-phenylsulfanylethenyl]cyclopropyl] acetate
SMILESCC(=O)O[C@@]1(C)C[C@@]1(/C=C/Sc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H30O3SSi/c1-16(21)22-19(5)15-20(19,23-25(6,7)18(2,3)4)13-14-24-17-11-9-8-10-12-17/h8-14H,15H2,1-7H3/b14-13+/t19-,20+/m0/s1
InChIKeyJESONZNBQZSQPI-FGXJKGHSSA-N
MW378.61 g/mol
LogP5.78
Rot. Bonds6

About [(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(E)-2-phenylsulfanylethenyl]cyclopropyl] acetate

[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(E)-2-phenylsulfanylethenyl]cyclopropyl] acetate (PubChem CID 10970893) has the molecular formula C20H30O3SSi and a molecular weight of 378.61 g/mol. Its IUPAC name is [(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(E)-2-phenylsulfanylethenyl]cyclopropyl] acetate.

Molecular Properties

Compound Name[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(E)-2-phenylsulfanylethenyl]cyclopropyl] acetate
PubChem CID10970893
Molecular FormulaC20H30O3SSi
Molecular Weight378.61 g/mol
Exact Mass378.17
IUPAC Name[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(E)-2-phenylsulfanylethenyl]cyclopropyl] acetate
SMILESCC(=O)O[C@@]1(C)C[C@@]1(/C=C/Sc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H30O3SSi/c1-16(21)22-19(5)15-20(19,23-25(6,7)18(2,3)4)13-14-24-17-11-9-8-10-12-17/h8-14H,15H2,1-7H3/b14-13+/t19-,20+/m0/s1
InChIKeyJESONZNBQZSQPI-FGXJKGHSSA-N
XLogP5.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.61
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(E)-2-phenylsulfanylethenyl]cyclopropyl] acetate?
The IUPAC name of [(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(E)-2-phenylsulfanylethenyl]cyclopropyl] acetate (CID 10970893) is [(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(E)-2-phenylsulfanylethenyl]cyclopropyl] acetate.
What is the SMILES notation for [(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(E)-2-phenylsulfanylethenyl]cyclopropyl] acetate?
The canonical SMILES for [(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(E)-2-phenylsulfanylethenyl]cyclopropyl] acetate is CC(=O)O[C@@]1(C)C[C@@]1(/C=C/Sc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(E)-2-phenylsulfanylethenyl]cyclopropyl] acetate?
The InChIKey is JESONZNBQZSQPI-FGXJKGHSSA-N. The full InChI is InChI=1S/C20H30O3SSi/c1-16(21)22-19(5)15-20(19,23-25(6,7)18(2,3)4)13-14-24-17-11-9-8-10-12-17/h8-14H,15H2,1-7H3/b14-13+/t19-,20+/m0/s1.
What are the key properties of [(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(E)-2-phenylsulfanylethenyl]cyclopropyl] acetate?
[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(E)-2-phenylsulfanylethenyl]cyclopropyl] acetate has a molecular weight of 378.61 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(E)-2-phenylsulfanylethenyl]cyclopropyl] acetate is sourced from PubChem (CID 10970893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).