7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enylidene]-2-phenylsulfanylcyclohept-2-en-1-one

C32H52O3SSi2 — CID 139654222

About 7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enylidene]-2-phenylsulfanylcyclohept-2-en-1-one

7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enylidene]-2-phenylsulfanylcyclohept-2-en-1-one (PubChem CID 139654222) has the molecular formula C32H52O3SSi2 and a molecular weight of 573.00 g/mol. Its IUPAC name is 7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enylidene]-2-phenylsulfanylcyclohept-2-en-1-one.

Molecular Properties

• Compound Name: 7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enylidene]-2-phenylsulfanylcyclohept-2-en-1-one
• PubChem CID: 139654222
• Molecular Formula: C32H52O3SSi2
• Molecular Weight: 573.00 g/mol
• Exact Mass: 572.32
• IUPAC Name: 7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enylidene]-2-phenylsulfanylcyclohept-2-en-1-one
• SMILES: CC(C)(C)[Si](C)(C)OCCCC(C=CC=C1CCCC=C(Sc2ccccc2)C1=O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C32H52O3SSi2/c1-31(2,3)37(7,8)34-25-17-21-27(35-38(9,10)32(4,5)6)20-16-19-26-18-14-15-24-29(30(26)33)36-28-22-12-11-13-23-28/h11-13,16,19-20,22-24,27H,14-15,17-18,21,25H2,1-10H3
• InChIKey: MROTUIQDMLFQKB-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.00
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enylidene]-2-phenylsulfanylcyclohept-2-en-1-one?

The IUPAC name of 7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enylidene]-2-phenylsulfanylcyclohept-2-en-1-one (CID 139654222) is 7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enylidene]-2-phenylsulfanylcyclohept-2-en-1-one.

What is the SMILES notation for 7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enylidene]-2-phenylsulfanylcyclohept-2-en-1-one?

The canonical SMILES for 7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enylidene]-2-phenylsulfanylcyclohept-2-en-1-one is CC(C)(C)[Si](C)(C)OCCCC(C=CC=C1CCCC=C(Sc2ccccc2)C1=O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enylidene]-2-phenylsulfanylcyclohept-2-en-1-one?

The InChIKey is MROTUIQDMLFQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O3SSi2/c1-31(2,3)37(7,8)34-25-17-21-27(35-38(9,10)32(4,5)6)20-16-19-26-18-14-15-24-29(30(26)33)36-28-22-12-11-13-23-28/h11-13,16,19-20,22-24,27H,14-15,17-18,21,25H2,1-10H3.

What are the key properties of 7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enylidene]-2-phenylsulfanylcyclohept-2-en-1-one?

7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enylidene]-2-phenylsulfanylcyclohept-2-en-1-one has a molecular weight of 573.00 g/mol, XLogP of 10.09, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enylidene]-2-phenylsulfanylcyclohept-2-en-1-one is sourced from PubChem (CID 139654222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).