methyl (E)-3-[(1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-phenylcyclopent-2-en-1-yl]prop-2-enoate

C22H32O4Si — CID 10960080

About methyl (E)-3-[(1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-phenylcyclopent-2-en-1-yl]prop-2-enoate

methyl (E)-3-[(1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-phenylcyclopent-2-en-1-yl]prop-2-enoate (PubChem CID 10960080) has the molecular formula C22H32O4Si and a molecular weight of 388.58 g/mol. Its IUPAC name is methyl (E)-3-[(1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-phenylcyclopent-2-en-1-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[(1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-phenylcyclopent-2-en-1-yl]prop-2-enoate
• PubChem CID: 10960080
• Molecular Formula: C22H32O4Si
• Molecular Weight: 388.58 g/mol
• Exact Mass: 388.21
• IUPAC Name: methyl (E)-3-[(1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-phenylcyclopent-2-en-1-yl]prop-2-enoate
• SMILES: COC(=O)/C=C/[C@]1(O[Si](C)(C)C(C)(C)C)C[C@H](c2ccccc2)C=C1OC
• InChI: InChI=1S/C22H32O4Si/c1-21(2,3)27(6,7)26-22(14-13-20(23)25-5)16-18(15-19(22)24-4)17-11-9-8-10-12-17/h8-15,18H,16H2,1-7H3/b14-13+/t18-,22+/m1/s1
• InChIKey: FKSUJQKXUZUSPM-PPQBYTHQSA-N
• XLogP: 5.19
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.58
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-phenylcyclopent-2-en-1-yl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[(1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-phenylcyclopent-2-en-1-yl]prop-2-enoate (CID 10960080) is methyl (E)-3-[(1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-phenylcyclopent-2-en-1-yl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[(1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-phenylcyclopent-2-en-1-yl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[(1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-phenylcyclopent-2-en-1-yl]prop-2-enoate is COC(=O)/C=C/[C@]1(O[Si](C)(C)C(C)(C)C)C[C@H](c2ccccc2)C=C1OC.

What is the InChIKey of methyl (E)-3-[(1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-phenylcyclopent-2-en-1-yl]prop-2-enoate?

The InChIKey is FKSUJQKXUZUSPM-PPQBYTHQSA-N. The full InChI is InChI=1S/C22H32O4Si/c1-21(2,3)27(6,7)26-22(14-13-20(23)25-5)16-18(15-19(22)24-4)17-11-9-8-10-12-17/h8-15,18H,16H2,1-7H3/b14-13+/t18-,22+/m1/s1.

What are the key properties of methyl (E)-3-[(1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-phenylcyclopent-2-en-1-yl]prop-2-enoate?

methyl (E)-3-[(1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-phenylcyclopent-2-en-1-yl]prop-2-enoate has a molecular weight of 388.58 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[(1R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-phenylcyclopent-2-en-1-yl]prop-2-enoate is sourced from PubChem (CID 10960080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).