(2S,5E,8Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid

C27H48O4Si — CID 70626752

About (2S,5E,8Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid

(2S,5E,8Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid (PubChem CID 70626752) has the molecular formula C27H48O4Si and a molecular weight of 464.76 g/mol. Its IUPAC name is (2S,5E,8Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid.

Molecular Properties

• Compound Name: (2S,5E,8Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
• PubChem CID: 70626752
• Molecular Formula: C27H48O4Si
• Molecular Weight: 464.76 g/mol
• Exact Mass: 464.33
• IUPAC Name: (2S,5E,8Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
• SMILES: CCCCCC(C)(/C=C\C/C=C/CC[C@H](C(=O)O)[C@H]1CCCC1=O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H48O4Si/c1-8-9-14-20-27(5,31-32(6,7)26(2,3)4)21-15-12-10-11-13-17-23(25(29)30)22-18-16-19-24(22)28/h10-11,15,21-23H,8-9,12-14,16-20H2,1-7H3,(H,29,30)/b11-10+,21-15-/t22-,23+,27?/m1/s1
• InChIKey: DVCOHYJTNUQBLI-REUVEYTHSA-N
• XLogP: 7.70
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.76
LogP ≤ 5	7.70
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 (2S,5E,8Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid?

The IUPAC name of (2S,5E,8Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid (CID 70626752) is (2S,5E,8Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid.

What is the SMILES notation for (2S,5E,8Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid?

The canonical SMILES for (2S,5E,8Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid is CCCCCC(C)(/C=C\C/C=C/CC[C@H](C(=O)O)[C@H]1CCCC1=O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2S,5E,8Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid?

The InChIKey is DVCOHYJTNUQBLI-REUVEYTHSA-N. The full InChI is InChI=1S/C27H48O4Si/c1-8-9-14-20-27(5,31-32(6,7)26(2,3)4)21-15-12-10-11-13-17-23(25(29)30)22-18-16-19-24(22)28/h10-11,15,21-23H,8-9,12-14,16-20H2,1-7H3,(H,29,30)/b11-10+,21-15-/t22-,23+,27?/m1/s1.

What are the key properties of (2S,5E,8Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid?

(2S,5E,8Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid has a molecular weight of 464.76 g/mol, XLogP of 7.70, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5E,8Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid is sourced from PubChem (CID 70626752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).