propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(2-methylphenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate

C30H46O4Si — CID 154404400

About propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(2-methylphenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(2-methylphenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate (PubChem CID 154404400) has the molecular formula C30H46O4Si and a molecular weight of 498.78 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(2-methylphenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(2-methylphenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate
• PubChem CID: 154404400
• Molecular Formula: C30H46O4Si
• Molecular Weight: 498.78 g/mol
• Exact Mass: 498.32
• IUPAC Name: propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(2-methylphenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate
• SMILES: Cc1ccccc1/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC(C)C
• InChI: InChI=1S/C30H46O4Si/c1-22(2)33-29(32)18-12-10-9-11-17-25-26(20-19-24-16-14-13-15-23(24)3)28(21-27(25)31)34-35(7,8)30(4,5)6/h9,11,13-16,19-20,22,25-26,28H,10,12,17-18,21H2,1-8H3/b11-9-,20-19+/t25-,26-,28-/m1/s1
• InChIKey: OURRDVKADWDKNO-PDDYKLEKSA-N
• XLogP: 7.67
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.78
LogP ≤ 5	7.67
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(2-methylphenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate?

The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(2-methylphenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate (CID 154404400) is propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(2-methylphenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate.

What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(2-methylphenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate?

The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(2-methylphenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate is Cc1ccccc1/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC(C)C.

What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(2-methylphenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate?

The InChIKey is OURRDVKADWDKNO-PDDYKLEKSA-N. The full InChI is InChI=1S/C30H46O4Si/c1-22(2)33-29(32)18-12-10-9-11-17-25-26(20-19-24-16-14-13-15-23(24)3)28(21-27(25)31)34-35(7,8)30(4,5)6/h9,11,13-16,19-20,22,25-26,28H,10,12,17-18,21H2,1-8H3/b11-9-,20-19+/t25-,26-,28-/m1/s1.

What are the key properties of propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(2-methylphenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate?

propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(2-methylphenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 498.78 g/mol, XLogP of 7.67, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(2-methylphenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 154404400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).