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

C42H72O5Si2 — CID 159200245

IUPAC(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-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.CC/C=C\C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C.C[C@H]1C=CC(=O)C1
InChIInChI=1S/C22H36O2Si.C14H28O2Si.C6H8O/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;1-7-8-9-10-13(11-12-15)16-17(5,6)14(2,3)4;1-5-2-3-6(7)4-5/h9-11,14,16-19H,2,8,12-13,15H2,1,3-7H3;8-9,12-13H,7,10-11H2,1-6H3;2-3,5H,4H2,1H3/b11-10-,20-16+;9-8-;/t18-,19-;13-;5-/m000/s1
InChIKeyKPEPPMXAFVEWNO-AMYRJYFGSA-N
MW713.21 g/mol
LogP11.85
Rot. Bonds16

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

(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one (PubChem CID 159200245) has the molecular formula C42H72O5Si2 and a molecular weight of 713.21 g/mol. Its IUPAC name is (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one
PubChem CID159200245
Molecular FormulaC42H72O5Si2
Molecular Weight713.21 g/mol
Exact Mass712.49
IUPAC Name(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-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.CC/C=C\C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C.C[C@H]1C=CC(=O)C1
InChIInChI=1S/C22H36O2Si.C14H28O2Si.C6H8O/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;1-7-8-9-10-13(11-12-15)16-17(5,6)14(2,3)4;1-5-2-3-6(7)4-5/h9-11,14,16-19H,2,8,12-13,15H2,1,3-7H3;8-9,12-13H,7,10-11H2,1-6H3;2-3,5H,4H2,1H3/b11-10-,20-16+;9-8-;/t18-,19-;13-;5-/m000/s1
InChIKeyKPEPPMXAFVEWNO-AMYRJYFGSA-N
XLogP11.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.21
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one
CID 138963805
(Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal
CID 140749989
(Z)-6-[(1S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enal
CID 140749943
(Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal
CID 140749970
(3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one
CID 158918803
(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one
CID 160981265
(Z)-7-[(1S,5E)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-ynylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal
CID 173714300
(Z)-7-[(1R,5E)-5-[(Z,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal
CID 173714317
(3aE,8Z,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one
CID 173977845

Frequently Asked Questions

What is the IUPAC name of (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one?
The IUPAC name of (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one (CID 159200245) is (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one.
What is the SMILES notation for (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one?
The canonical SMILES for (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-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.CC/C=C\C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C.C[C@H]1C=CC(=O)C1.
What is the InChIKey of (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one?
The InChIKey is KPEPPMXAFVEWNO-AMYRJYFGSA-N. The full InChI is InChI=1S/C22H36O2Si.C14H28O2Si.C6H8O/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;1-7-8-9-10-13(11-12-15)16-17(5,6)14(2,3)4;1-5-2-3-6(7)4-5/h9-11,14,16-19H,2,8,12-13,15H2,1,3-7H3;8-9,12-13H,7,10-11H2,1-6H3;2-3,5H,4H2,1H3/b11-10-,20-16+;9-8-;/t18-,19-;13-;5-/m000/s1.
What are the key properties of (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one?
(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one has a molecular weight of 713.21 g/mol, XLogP of 11.85, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one is sourced from PubChem (CID 159200245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).