2-[(1S,4R,5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxycyclopent-2-en-1-yl]acetaldehyde

C21H38O3Si — CID 11210810

IUPAC2-[(1S,4R,5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxycyclopent-2-en-1-yl]acetaldehyde
SMILESCCCCCC(/C=C/[C@H]1[C@H](O)C=C[C@@H]1CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O3Si/c1-7-8-9-10-18(24-25(5,6)21(2,3)4)12-13-19-17(15-16-22)11-14-20(19)23/h11-14,16-20,23H,7-10,15H2,1-6H3/b13-12+/t17-,18?,19-,20-/m1/s1
InChIKeyJTFWHJVIBONTPA-YDSWMLMOSA-N
MW366.62 g/mol
LogP5.27
Rot. Bonds10

About 2-[(1S,4R,5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxycyclopent-2-en-1-yl]acetaldehyde

2-[(1S,4R,5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxycyclopent-2-en-1-yl]acetaldehyde (PubChem CID 11210810) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is 2-[(1S,4R,5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxycyclopent-2-en-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,4R,5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxycyclopent-2-en-1-yl]acetaldehyde
PubChem CID11210810
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Name2-[(1S,4R,5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxycyclopent-2-en-1-yl]acetaldehyde
SMILESCCCCCC(/C=C/[C@H]1[C@H](O)C=C[C@@H]1CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O3Si/c1-7-8-9-10-18(24-25(5,6)21(2,3)4)12-13-19-17(15-16-22)11-14-20(19)23/h11-14,16-20,23H,7-10,15H2,1-6H3/b13-12+/t17-,18?,19-,20-/m1/s1
InChIKeyJTFWHJVIBONTPA-YDSWMLMOSA-N
XLogP5.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R,5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxycyclopent-2-en-1-yl]acetaldehyde?
The IUPAC name of 2-[(1S,4R,5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxycyclopent-2-en-1-yl]acetaldehyde (CID 11210810) is 2-[(1S,4R,5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxycyclopent-2-en-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S,4R,5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxycyclopent-2-en-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1S,4R,5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxycyclopent-2-en-1-yl]acetaldehyde is CCCCCC(/C=C/[C@H]1[C@H](O)C=C[C@@H]1CC=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(1S,4R,5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxycyclopent-2-en-1-yl]acetaldehyde?
The InChIKey is JTFWHJVIBONTPA-YDSWMLMOSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-7-8-9-10-18(24-25(5,6)21(2,3)4)12-13-19-17(15-16-22)11-14-20(19)23/h11-14,16-20,23H,7-10,15H2,1-6H3/b13-12+/t17-,18?,19-,20-/m1/s1.
What are the key properties of 2-[(1S,4R,5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxycyclopent-2-en-1-yl]acetaldehyde?
2-[(1S,4R,5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxycyclopent-2-en-1-yl]acetaldehyde has a molecular weight of 366.62 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R,5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxycyclopent-2-en-1-yl]acetaldehyde is sourced from PubChem (CID 11210810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).