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

C27H46O4Si — CID 154404421

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

propan-2-yl (Z)-7-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoate (PubChem CID 154404421) has the molecular formula C27H46O4Si and a molecular weight of 462.75 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: propan-2-yl (Z)-7-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoate
• PubChem CID: 154404421
• Molecular Formula: C27H46O4Si
• Molecular Weight: 462.75 g/mol
• Exact Mass: 462.32
• IUPAC Name: propan-2-yl (Z)-7-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoate
• SMILES: CC(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C1=CCCCC1
• InChI: InChI=1S/C27H46O4Si/c1-20(2)30-25(29)18-14-9-8-13-17-22-23(28)19-24(31-32(6,7)27(3,4)5)26(22)21-15-11-10-12-16-21/h8,13,15,20,22,24,26H,9-12,14,16-19H2,1-7H3/b13-8-/t22-,24+,26+/m0/s1
• InChIKey: JYGQQHRURNBCIY-SQMXWTSDSA-N
• XLogP: 7.15
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.75
LogP ≤ 5	7.15
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,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoate?

The IUPAC name of propan-2-yl (Z)-7-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoate (CID 154404421) is propan-2-yl (Z)-7-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoate.

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

The canonical SMILES for propan-2-yl (Z)-7-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoate is CC(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C1=CCCCC1.

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

The InChIKey is JYGQQHRURNBCIY-SQMXWTSDSA-N. The full InChI is InChI=1S/C27H46O4Si/c1-20(2)30-25(29)18-14-9-8-13-17-22-23(28)19-24(31-32(6,7)27(3,4)5)26(22)21-15-11-10-12-16-21/h8,13,15,20,22,24,26H,9-12,14,16-19H2,1-7H3/b13-8-/t22-,24+,26+/m0/s1.

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

propan-2-yl (Z)-7-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 462.75 g/mol, XLogP of 7.15, 10 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,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 154404421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).