methyl (E)-4-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl]-3-trimethylsilyloxiran-2-yl]but-2-enoate;methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate

C44H76O9Si4 — CID 157425651

About methyl (E)-4-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl]-3-trimethylsilyloxiran-2-yl]but-2-enoate;methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate

methyl (E)-4-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl]-3-trimethylsilyloxiran-2-yl]but-2-enoate;methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate (PubChem CID 157425651) has the molecular formula C44H76O9Si4 and a molecular weight of 861.43 g/mol. Its IUPAC name is methyl (E)-4-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl]-3-trimethylsilyloxiran-2-yl]but-2-enoate;methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate.

Molecular Properties

• Compound Name: methyl (E)-4-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl]-3-trimethylsilyloxiran-2-yl]but-2-enoate;methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate
• PubChem CID: 157425651
• Molecular Formula: C44H76O9Si4
• Molecular Weight: 861.43 g/mol
• Exact Mass: 860.46
• IUPAC Name: methyl (E)-4-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl]-3-trimethylsilyloxiran-2-yl]but-2-enoate;methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate
• SMILES: COC(=O)/C=C/C/C=C(/CC1=CC(O[Si](C)(C)C(C)(C)C)CC1=O)[Si](C)(C)C.COC(=O)/C=C/CC1OC1(CC1=CC(O[Si](C)(C)C(C)(C)C)CC1=O)[Si](C)(C)C
• InChI: InChI=1S/C22H38O5Si2.C22H38O4Si2/c1-21(2,3)29(8,9)27-17-13-16(18(23)14-17)15-22(28(5,6)7)19(26-22)11-10-12-20(24)25-4;1-22(2,3)28(8,9)26-18-14-17(20(23)16-18)15-19(27(5,6)7)12-10-11-13-21(24)25-4/h10,12-13,17,19H,11,14-15H2,1-9H3;11-14,18H,10,15-16H2,1-9H3/b12-10+;13-11+,19-12-
• InChIKey: BPXSFTVLMZJXEJ-RIEJERJLSA-N
• XLogP: 10.39
• TPSA: 117.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.43
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl]-3-trimethylsilyloxiran-2-yl]but-2-enoate;methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate?

The IUPAC name of methyl (E)-4-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl]-3-trimethylsilyloxiran-2-yl]but-2-enoate;methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate (CID 157425651) is methyl (E)-4-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl]-3-trimethylsilyloxiran-2-yl]but-2-enoate;methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate.

What is the SMILES notation for methyl (E)-4-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl]-3-trimethylsilyloxiran-2-yl]but-2-enoate;methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate?

The canonical SMILES for methyl (E)-4-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl]-3-trimethylsilyloxiran-2-yl]but-2-enoate;methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate is COC(=O)/C=C/C/C=C(/CC1=CC(O[Si](C)(C)C(C)(C)C)CC1=O)[Si](C)(C)C.COC(=O)/C=C/CC1OC1(CC1=CC(O[Si](C)(C)C(C)(C)C)CC1=O)[Si](C)(C)C.

What is the InChIKey of methyl (E)-4-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl]-3-trimethylsilyloxiran-2-yl]but-2-enoate;methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate?

The InChIKey is BPXSFTVLMZJXEJ-RIEJERJLSA-N. The full InChI is InChI=1S/C22H38O5Si2.C22H38O4Si2/c1-21(2,3)29(8,9)27-17-13-16(18(23)14-17)15-22(28(5,6)7)19(26-22)11-10-12-20(24)25-4;1-22(2,3)28(8,9)26-18-14-17(20(23)16-18)15-19(27(5,6)7)12-10-11-13-21(24)25-4/h10,12-13,17,19H,11,14-15H2,1-9H3;11-14,18H,10,15-16H2,1-9H3/b12-10+;13-11+,19-12-.

What are the key properties of methyl (E)-4-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl]-3-trimethylsilyloxiran-2-yl]but-2-enoate;methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate?

methyl (E)-4-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl]-3-trimethylsilyloxiran-2-yl]but-2-enoate;methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate has a molecular weight of 861.43 g/mol, XLogP of 10.39, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-4-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl]-3-trimethylsilyloxiran-2-yl]but-2-enoate;methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate is sourced from PubChem (CID 157425651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).