5-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]pent-2-ynal

C34H64O4Si3 — CID 88688243

IUPAC5-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]pent-2-ynal
SMILESCCCCC(C)(C/C=C/[C@H]1C(CCC#CC=O)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C
InChIInChI=1S/C34H64O4Si3/c1-14-18-25-34(8,38-39(9,10)11)26-22-24-30-29(23-20-19-21-27-35)31(36-40(12,13)33(5,6)7)28-32(30)37-41(15-2,16-3)17-4/h22,24,27,30,32H,14-18,20,23,25-26,28H2,1-13H3/b24-22+/t30-,32-,34?/m0/s1
InChIKeyZMTBMBLVVVITBE-MCKXKBCRSA-N
MW621.14 g/mol
LogP10.40
Rot. Bonds17

About 5-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]pent-2-ynal

5-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]pent-2-ynal (PubChem CID 88688243) has the molecular formula C34H64O4Si3 and a molecular weight of 621.14 g/mol. Its IUPAC name is 5-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]pent-2-ynal.

Molecular Properties

Compound Name5-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]pent-2-ynal
PubChem CID88688243
Molecular FormulaC34H64O4Si3
Molecular Weight621.14 g/mol
Exact Mass620.41
IUPAC Name5-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]pent-2-ynal
SMILESCCCCC(C)(C/C=C/[C@H]1C(CCC#CC=O)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C
InChIInChI=1S/C34H64O4Si3/c1-14-18-25-34(8,38-39(9,10)11)26-22-24-30-29(23-20-19-21-27-35)31(36-40(12,13)33(5,6)7)28-32(30)37-41(15-2,16-3)17-4/h22,24,27,30,32H,14-18,20,23,25-26,28H2,1-13H3/b24-22+/t30-,32-,34?/m0/s1
InChIKeyZMTBMBLVVVITBE-MCKXKBCRSA-N
XLogP10.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.14
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]pent-2-ynal?
The IUPAC name of 5-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]pent-2-ynal (CID 88688243) is 5-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]pent-2-ynal.
What is the SMILES notation for 5-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]pent-2-ynal?
The canonical SMILES for 5-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]pent-2-ynal is CCCCC(C)(C/C=C/[C@H]1C(CCC#CC=O)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C.
What is the InChIKey of 5-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]pent-2-ynal?
The InChIKey is ZMTBMBLVVVITBE-MCKXKBCRSA-N. The full InChI is InChI=1S/C34H64O4Si3/c1-14-18-25-34(8,38-39(9,10)11)26-22-24-30-29(23-20-19-21-27-35)31(36-40(12,13)33(5,6)7)28-32(30)37-41(15-2,16-3)17-4/h22,24,27,30,32H,14-18,20,23,25-26,28H2,1-13H3/b24-22+/t30-,32-,34?/m0/s1.
What are the key properties of 5-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]pent-2-ynal?
5-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]pent-2-ynal has a molecular weight of 621.14 g/mol, XLogP of 10.40, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]pent-2-ynal is sourced from PubChem (CID 88688243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).