methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

C29H46O6Si — CID 155618864

About methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (PubChem CID 155618864) has the molecular formula C29H46O6Si and a molecular weight of 518.77 g/mol. Its IUPAC name is methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
• PubChem CID: 155618864
• Molecular Formula: C29H46O6Si
• Molecular Weight: 518.77 g/mol
• Exact Mass: 518.31
• IUPAC Name: methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
• SMILES: CCCCC/C=C\C[C@]1(O[Si](C)(C)C(C)(C)C)C=CC(=O)/C1=C/C=C\[C@@H](CCC(=O)OC)OC(C)=O
• InChI: InChI=1S/C29H46O6Si/c1-9-10-11-12-13-14-21-29(35-36(7,8)28(3,4)5)22-20-26(31)25(29)17-15-16-24(34-23(2)30)18-19-27(32)33-6/h13-17,20,22,24H,9-12,18-19,21H2,1-8H3/b14-13-,16-15-,25-17-/t24-,29-/m0/s1
• InChIKey: QIDLDMJFWBGING-RXONSMTQSA-N
• XLogP: 6.78
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.77
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?

The IUPAC name of methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (CID 155618864) is methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.

What is the SMILES notation for methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?

The canonical SMILES for methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is CCCCC/C=C\C[C@]1(O[Si](C)(C)C(C)(C)C)C=CC(=O)/C1=C/C=C\[C@@H](CCC(=O)OC)OC(C)=O.

What is the InChIKey of methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?

The InChIKey is QIDLDMJFWBGING-RXONSMTQSA-N. The full InChI is InChI=1S/C29H46O6Si/c1-9-10-11-12-13-14-21-29(35-36(7,8)28(3,4)5)22-20-26(31)25(29)17-15-16-24(34-23(2)30)18-19-27(32)33-6/h13-17,20,22,24H,9-12,18-19,21H2,1-8H3/b14-13-,16-15-,25-17-/t24-,29-/m0/s1.

What are the key properties of methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?

methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate has a molecular weight of 518.77 g/mol, XLogP of 6.78, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is sourced from PubChem (CID 155618864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).