7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid

C27H46O4Si — CID 18636842

About 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid

7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 18636842) has the molecular formula C27H46O4Si and a molecular weight of 462.75 g/mol. Its IUPAC name is 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

Molecular Properties

• Compound Name: 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
• PubChem CID: 18636842
• Molecular Formula: C27H46O4Si
• Molecular Weight: 462.75 g/mol
• Exact Mass: 462.32
• IUPAC Name: 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
• SMILES: CC(C)(C)[Si](C)(C)OC(CCC1=CC[C@H](O)[C@@H]1CCC=C=CCC(=O)O)C1CCCCC1
• InChI: InChI=1S/C27H46O4Si/c1-27(2,3)32(4,5)31-25(22-13-9-8-10-14-22)20-18-21-17-19-24(28)23(21)15-11-6-7-12-16-26(29)30/h6,12,17,22-25,28H,8-11,13-16,18-20H2,1-5H3,(H,29,30)/t7?,23-,24+,25?/m1/s1
• InChIKey: UEVZETCNESIERN-ATNCXSPCSA-N
• XLogP: 7.01
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.75
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

The IUPAC name of 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 18636842) is 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

What is the SMILES notation for 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

The canonical SMILES for 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid is CC(C)(C)[Si](C)(C)OC(CCC1=CC[C@H](O)[C@@H]1CCC=C=CCC(=O)O)C1CCCCC1.

What is the InChIKey of 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

The InChIKey is UEVZETCNESIERN-ATNCXSPCSA-N. The full InChI is InChI=1S/C27H46O4Si/c1-27(2,3)32(4,5)31-25(22-13-9-8-10-14-22)20-18-21-17-19-24(28)23(21)15-11-6-7-12-16-26(29)30/h6,12,17,22-25,28H,8-11,13-16,18-20H2,1-5H3,(H,29,30)/t7?,23-,24+,25?/m1/s1.

What are the key properties of 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid has a molecular weight of 462.75 g/mol, XLogP of 7.01, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 18636842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).