(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one

C22H36O2Si — CID 138963805

IUPAC(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one
SMILESC=CC[C@H]1C=CC(=O)/C1=C/C[C@H](C/C=C\CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36O2Si/c1-8-10-11-13-19(24-25(6,7)22(3,4)5)15-16-20-18(12-9-2)14-17-21(20)23/h9-11,14,16-19H,2,8,12-13,15H2,1,3-7H3/b11-10-,20-16+/t18-,19-/m0/s1
InChIKeyQXECECRFJSHUTO-PIXCHFKLSA-N
MW360.61 g/mol
LogP6.38
Rot. Bonds9

About (4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one

(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one (PubChem CID 138963805) has the molecular formula C22H36O2Si and a molecular weight of 360.61 g/mol. Its IUPAC name is (4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one
PubChem CID138963805
Molecular FormulaC22H36O2Si
Molecular Weight360.61 g/mol
Exact Mass360.25
IUPAC Name(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one
SMILESC=CC[C@H]1C=CC(=O)/C1=C/C[C@H](C/C=C\CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36O2Si/c1-8-10-11-13-19(24-25(6,7)22(3,4)5)15-16-20-18(12-9-2)14-17-21(20)23/h9-11,14,16-19H,2,8,12-13,15H2,1,3-7H3/b11-10-,20-16+/t18-,19-/m0/s1
InChIKeyQXECECRFJSHUTO-PIXCHFKLSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.61
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one?
The IUPAC name of (4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one (CID 138963805) is (4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one is C=CC[C@H]1C=CC(=O)/C1=C/C[C@H](C/C=C\CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one?
The InChIKey is QXECECRFJSHUTO-PIXCHFKLSA-N. The full InChI is InChI=1S/C22H36O2Si/c1-8-10-11-13-19(24-25(6,7)22(3,4)5)15-16-20-18(12-9-2)14-17-21(20)23/h9-11,14,16-19H,2,8,12-13,15H2,1,3-7H3/b11-10-,20-16+/t18-,19-/m0/s1.
What are the key properties of (4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one?
(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one has a molecular weight of 360.61 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 138963805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).