(1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2-hepta-3,4-dienylcyclopent-3-ene-1-carbaldehyde

C27H48O2Si — CID 57151335

About (1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2-hepta-3,4-dienylcyclopent-3-ene-1-carbaldehyde

(1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2-hepta-3,4-dienylcyclopent-3-ene-1-carbaldehyde (PubChem CID 57151335) has the molecular formula C27H48O2Si and a molecular weight of 432.77 g/mol. Its IUPAC name is (1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2-hepta-3,4-dienylcyclopent-3-ene-1-carbaldehyde.

Molecular Properties

• Compound Name: (1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2-hepta-3,4-dienylcyclopent-3-ene-1-carbaldehyde
• PubChem CID: 57151335
• Molecular Formula: C27H48O2Si
• Molecular Weight: 432.77 g/mol
• Exact Mass: 432.34
• IUPAC Name: (1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2-hepta-3,4-dienylcyclopent-3-ene-1-carbaldehyde
• SMILES: CCC=C=CCC[C@H]1C(CC[C@H](CCCCC)O[Si](C)(C)C(C)(C)C)=CC[C@@H]1C=O
• InChI: InChI=1S/C27H48O2Si/c1-8-10-12-13-15-17-26-23(18-19-24(26)22-28)20-21-25(16-14-11-9-2)29-30(6,7)27(3,4)5/h10,13,18,22,24-26H,8-9,11,14-17,19-21H2,1-7H3/t12?,24-,25+,26+/m1/s1
• InChIKey: GOMMOZYHNRZHHH-JZCWUKPJSA-N
• XLogP: 8.40
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.77
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2-hepta-3,4-dienylcyclopent-3-ene-1-carbaldehyde?

The IUPAC name of (1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2-hepta-3,4-dienylcyclopent-3-ene-1-carbaldehyde (CID 57151335) is (1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2-hepta-3,4-dienylcyclopent-3-ene-1-carbaldehyde.

What is the SMILES notation for (1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2-hepta-3,4-dienylcyclopent-3-ene-1-carbaldehyde?

The canonical SMILES for (1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2-hepta-3,4-dienylcyclopent-3-ene-1-carbaldehyde is CCC=C=CCC[C@H]1C(CC[C@H](CCCCC)O[Si](C)(C)C(C)(C)C)=CC[C@@H]1C=O.

What is the InChIKey of (1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2-hepta-3,4-dienylcyclopent-3-ene-1-carbaldehyde?

The InChIKey is GOMMOZYHNRZHHH-JZCWUKPJSA-N. The full InChI is InChI=1S/C27H48O2Si/c1-8-10-12-13-15-17-26-23(18-19-24(26)22-28)20-21-25(16-14-11-9-2)29-30(6,7)27(3,4)5/h10,13,18,22,24-26H,8-9,11,14-17,19-21H2,1-7H3/t12?,24-,25+,26+/m1/s1.

What are the key properties of (1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2-hepta-3,4-dienylcyclopent-3-ene-1-carbaldehyde?

(1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2-hepta-3,4-dienylcyclopent-3-ene-1-carbaldehyde has a molecular weight of 432.77 g/mol, XLogP of 8.40, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2-hepta-3,4-dienylcyclopent-3-ene-1-carbaldehyde is sourced from PubChem (CID 57151335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).