(5S)-5-[(E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3,7-dimethyloct-2-enyl]-5-methylcyclopentene-1-carbaldehyde

C25H46O4Si — CID 101372772

About (5S)-5-[(E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3,7-dimethyloct-2-enyl]-5-methylcyclopentene-1-carbaldehyde

(5S)-5-[(E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3,7-dimethyloct-2-enyl]-5-methylcyclopentene-1-carbaldehyde (PubChem CID 101372772) has the molecular formula C25H46O4Si and a molecular weight of 438.73 g/mol. Its IUPAC name is (5S)-5-[(E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3,7-dimethyloct-2-enyl]-5-methylcyclopentene-1-carbaldehyde.

Molecular Properties

• Compound Name: (5S)-5-[(E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3,7-dimethyloct-2-enyl]-5-methylcyclopentene-1-carbaldehyde
• PubChem CID: 101372772
• Molecular Formula: C25H46O4Si
• Molecular Weight: 438.73 g/mol
• Exact Mass: 438.32
• IUPAC Name: (5S)-5-[(E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3,7-dimethyloct-2-enyl]-5-methylcyclopentene-1-carbaldehyde
• SMILES: COCOC(C/C(C)=C/C[C@]1(C)CCC=C1C=O)C[C@@H](C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H46O4Si/c1-20(12-14-25(6)13-10-11-22(25)17-26)15-23(28-19-27-7)16-21(2)18-29-30(8,9)24(3,4)5/h11-12,17,21,23H,10,13-16,18-19H2,1-9H3/b20-12+/t21-,23?,25+/m1/s1
• InChIKey: SEVYDIBXTSTYIB-JYSATGJLSA-N
• XLogP: 6.68
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.73
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3,7-dimethyloct-2-enyl]-5-methylcyclopentene-1-carbaldehyde?

The IUPAC name of (5S)-5-[(E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3,7-dimethyloct-2-enyl]-5-methylcyclopentene-1-carbaldehyde (CID 101372772) is (5S)-5-[(E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3,7-dimethyloct-2-enyl]-5-methylcyclopentene-1-carbaldehyde.

What is the SMILES notation for (5S)-5-[(E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3,7-dimethyloct-2-enyl]-5-methylcyclopentene-1-carbaldehyde?

The canonical SMILES for (5S)-5-[(E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3,7-dimethyloct-2-enyl]-5-methylcyclopentene-1-carbaldehyde is COCOC(C/C(C)=C/C[C@]1(C)CCC=C1C=O)C[C@@H](C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (5S)-5-[(E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3,7-dimethyloct-2-enyl]-5-methylcyclopentene-1-carbaldehyde?

The InChIKey is SEVYDIBXTSTYIB-JYSATGJLSA-N. The full InChI is InChI=1S/C25H46O4Si/c1-20(12-14-25(6)13-10-11-22(25)17-26)15-23(28-19-27-7)16-21(2)18-29-30(8,9)24(3,4)5/h11-12,17,21,23H,10,13-16,18-19H2,1-9H3/b20-12+/t21-,23?,25+/m1/s1.

What are the key properties of (5S)-5-[(E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3,7-dimethyloct-2-enyl]-5-methylcyclopentene-1-carbaldehyde?

(5S)-5-[(E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3,7-dimethyloct-2-enyl]-5-methylcyclopentene-1-carbaldehyde has a molecular weight of 438.73 g/mol, XLogP of 6.68, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3,7-dimethyloct-2-enyl]-5-methylcyclopentene-1-carbaldehyde is sourced from PubChem (CID 101372772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).