1-[(2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxybut-3-enyl]-4-methyl-2,5-dihydropyrrol-1-yl]hex-5-en-1-one

C22H39NO3Si — CID 89395618

IUPAC1-[(2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxybut-3-enyl]-4-methyl-2,5-dihydropyrrol-1-yl]hex-5-en-1-one
SMILESC=CCCCC(=O)N1CC(C)=C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC
InChIInChI=1S/C22H39NO3Si/c1-10-12-13-14-20(24)23-16-17(3)15-18(23)21(19(11-2)25-7)26-27(8,9)22(4,5)6/h10-11,15,18-19,21H,1-2,12-14,16H2,3-9H3/t18-,19+,21+/m1/s1
InChIKeyXVNAHTLUWOZLJN-DYXWJJEUSA-N
MW393.64 g/mol
LogP5.09
Rot. Bonds10

About 1-[(2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxybut-3-enyl]-4-methyl-2,5-dihydropyrrol-1-yl]hex-5-en-1-one

1-[(2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxybut-3-enyl]-4-methyl-2,5-dihydropyrrol-1-yl]hex-5-en-1-one (PubChem CID 89395618) has the molecular formula C22H39NO3Si and a molecular weight of 393.64 g/mol. Its IUPAC name is 1-[(2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxybut-3-enyl]-4-methyl-2,5-dihydropyrrol-1-yl]hex-5-en-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxybut-3-enyl]-4-methyl-2,5-dihydropyrrol-1-yl]hex-5-en-1-one
PubChem CID89395618
Molecular FormulaC22H39NO3Si
Molecular Weight393.64 g/mol
Exact Mass393.27
IUPAC Name1-[(2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxybut-3-enyl]-4-methyl-2,5-dihydropyrrol-1-yl]hex-5-en-1-one
SMILESC=CCCCC(=O)N1CC(C)=C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC
InChIInChI=1S/C22H39NO3Si/c1-10-12-13-14-20(24)23-16-17(3)15-18(23)21(19(11-2)25-7)26-27(8,9)22(4,5)6/h10-11,15,18-19,21H,1-2,12-14,16H2,3-9H3/t18-,19+,21+/m1/s1
InChIKeyXVNAHTLUWOZLJN-DYXWJJEUSA-N
XLogP5.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.64
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1-[(2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxybut-3-enyl]-4-methyl-2,5-dihydropyrrol-1-yl]hex-5-en-1-one?
The IUPAC name of 1-[(2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxybut-3-enyl]-4-methyl-2,5-dihydropyrrol-1-yl]hex-5-en-1-one (CID 89395618) is 1-[(2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxybut-3-enyl]-4-methyl-2,5-dihydropyrrol-1-yl]hex-5-en-1-one.
What is the SMILES notation for 1-[(2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxybut-3-enyl]-4-methyl-2,5-dihydropyrrol-1-yl]hex-5-en-1-one?
The canonical SMILES for 1-[(2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxybut-3-enyl]-4-methyl-2,5-dihydropyrrol-1-yl]hex-5-en-1-one is C=CCCCC(=O)N1CC(C)=C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC.
What is the InChIKey of 1-[(2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxybut-3-enyl]-4-methyl-2,5-dihydropyrrol-1-yl]hex-5-en-1-one?
The InChIKey is XVNAHTLUWOZLJN-DYXWJJEUSA-N. The full InChI is InChI=1S/C22H39NO3Si/c1-10-12-13-14-20(24)23-16-17(3)15-18(23)21(19(11-2)25-7)26-27(8,9)22(4,5)6/h10-11,15,18-19,21H,1-2,12-14,16H2,3-9H3/t18-,19+,21+/m1/s1.
What are the key properties of 1-[(2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxybut-3-enyl]-4-methyl-2,5-dihydropyrrol-1-yl]hex-5-en-1-one?
1-[(2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxybut-3-enyl]-4-methyl-2,5-dihydropyrrol-1-yl]hex-5-en-1-one has a molecular weight of 393.64 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxybut-3-enyl]-4-methyl-2,5-dihydropyrrol-1-yl]hex-5-en-1-one is sourced from PubChem (CID 89395618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).