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

C28H48O4Si — CID 18636846

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

7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 18636846) has the molecular formula C28H48O4Si and a molecular weight of 476.77 g/mol. Its IUPAC name is 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-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-cyclohexylbutyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
• PubChem CID: 18636846
• Molecular Formula: C28H48O4Si
• Molecular Weight: 476.77 g/mol
• Exact Mass: 476.33
• IUPAC Name: 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
• SMILES: CC(CCC1=CC[C@H](O)[C@@H]1CCC=C=CCC(=O)O)(O[Si](C)(C)C(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C28H48O4Si/c1-27(2,3)33(5,6)32-28(4,23-14-10-9-11-15-23)21-20-22-18-19-25(29)24(22)16-12-7-8-13-17-26(30)31/h7,13,18,23-25,29H,9-12,14-17,19-21H2,1-6H3,(H,30,31)/t8?,24-,25+,28?/m1/s1
• InChIKey: RZHYQHOBWKUHDU-ZULBRBBJSA-N
• XLogP: 7.40
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.77
LogP ≤ 5	7.40
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-cyclohexylbutyl]-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-cyclohexylbutyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 18636846) is 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-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-cyclohexylbutyl]-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-cyclohexylbutyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid is CC(CCC1=CC[C@H](O)[C@@H]1CCC=C=CCC(=O)O)(O[Si](C)(C)C(C)(C)C)C1CCCCC1.

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

The InChIKey is RZHYQHOBWKUHDU-ZULBRBBJSA-N. The full InChI is InChI=1S/C28H48O4Si/c1-27(2,3)33(5,6)32-28(4,23-14-10-9-11-15-23)21-20-22-18-19-25(29)24(22)16-12-7-8-13-17-26(30)31/h7,13,18,23-25,29H,9-12,14-17,19-21H2,1-6H3,(H,30,31)/t8?,24-,25+,28?/m1/s1.

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

7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid has a molecular weight of 476.77 g/mol, XLogP of 7.40, 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-cyclohexylbutyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 18636846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).