(Z)-7-[(1R,2R,3R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid

C27H48F2O4Si — CID 67703177

About (Z)-7-[(1R,2R,3R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 67703177) has the molecular formula C27H48F2O4Si and a molecular weight of 502.76 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2R,3R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
• PubChem CID: 67703177
• Molecular Formula: C27H48F2O4Si
• Molecular Weight: 502.76 g/mol
• Exact Mass: 502.33
• IUPAC Name: (Z)-7-[(1R,2R,3R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
• SMILES: CCCC(F)(F)[C@H](CCC[C@@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H48F2O4Si/c1-8-18-27(28,29)24(33-34(6,7)26(3,4)5)16-13-15-21-20(2)19-23(30)22(21)14-11-9-10-12-17-25(31)32/h9,11,20-22,24H,8,10,12-19H2,1-7H3,(H,31,32)/b11-9-/t20-,21-,22-,24+/m1/s1
• InChIKey: AVAGFGAQUMGQTG-VVVDFFIUSA-N
• XLogP: 8.02
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.76
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (Z)-7-[(1R,2R,3R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid (CID 67703177) is (Z)-7-[(1R,2R,3R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid.

What is the SMILES notation for (Z)-7-[(1R,2R,3R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?

The canonical SMILES for (Z)-7-[(1R,2R,3R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid is CCCC(F)(F)[C@H](CCC[C@@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (Z)-7-[(1R,2R,3R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?

The InChIKey is AVAGFGAQUMGQTG-VVVDFFIUSA-N. The full InChI is InChI=1S/C27H48F2O4Si/c1-8-18-27(28,29)24(33-34(6,7)26(3,4)5)16-13-15-21-20(2)19-23(30)22(21)14-11-9-10-12-17-25(31)32/h9,11,20-22,24H,8,10,12-19H2,1-7H3,(H,31,32)/b11-9-/t20-,21-,22-,24+/m1/s1.

What are the key properties of (Z)-7-[(1R,2R,3R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?

(Z)-7-[(1R,2R,3R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 502.76 g/mol, XLogP of 8.02, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,2R,3R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 67703177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).