2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxycyclopent-2-en-1-yl]butanoic acid

C21H42O4Si2 — CID 22843940

IUPAC2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxycyclopent-2-en-1-yl]butanoic acid
SMILESCCC(C(=O)O)C1(O[Si](CC)(CC)CC)C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H42O4Si2/c1-10-18(19(22)23)21(25-27(11-2,12-3)13-4)15-14-17(16-21)24-26(8,9)20(5,6)7/h14-15,17-18H,10-13,16H2,1-9H3,(H,22,23)/t17-,18?,21?/m1/s1
InChIKeyBELINGGRBLJLHN-MPQSDHOMSA-N
MW414.74 g/mol
LogP6.21
Rot. Bonds10

About 2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxycyclopent-2-en-1-yl]butanoic acid

2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxycyclopent-2-en-1-yl]butanoic acid (PubChem CID 22843940) has the molecular formula C21H42O4Si2 and a molecular weight of 414.74 g/mol. Its IUPAC name is 2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxycyclopent-2-en-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxycyclopent-2-en-1-yl]butanoic acid
PubChem CID22843940
Molecular FormulaC21H42O4Si2
Molecular Weight414.74 g/mol
Exact Mass414.26
IUPAC Name2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxycyclopent-2-en-1-yl]butanoic acid
SMILESCCC(C(=O)O)C1(O[Si](CC)(CC)CC)C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H42O4Si2/c1-10-18(19(22)23)21(25-27(11-2,12-3)13-4)15-14-17(16-21)24-26(8,9)20(5,6)7/h14-15,17-18H,10-13,16H2,1-9H3,(H,22,23)/t17-,18?,21?/m1/s1
InChIKeyBELINGGRBLJLHN-MPQSDHOMSA-N
XLogP6.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.74
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxycyclopent-2-en-1-yl]butanoic acid?
The IUPAC name of 2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxycyclopent-2-en-1-yl]butanoic acid (CID 22843940) is 2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxycyclopent-2-en-1-yl]butanoic acid.
What is the SMILES notation for 2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxycyclopent-2-en-1-yl]butanoic acid?
The canonical SMILES for 2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxycyclopent-2-en-1-yl]butanoic acid is CCC(C(=O)O)C1(O[Si](CC)(CC)CC)C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of 2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxycyclopent-2-en-1-yl]butanoic acid?
The InChIKey is BELINGGRBLJLHN-MPQSDHOMSA-N. The full InChI is InChI=1S/C21H42O4Si2/c1-10-18(19(22)23)21(25-27(11-2,12-3)13-4)15-14-17(16-21)24-26(8,9)20(5,6)7/h14-15,17-18H,10-13,16H2,1-9H3,(H,22,23)/t17-,18?,21?/m1/s1.
What are the key properties of 2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxycyclopent-2-en-1-yl]butanoic acid?
2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxycyclopent-2-en-1-yl]butanoic acid has a molecular weight of 414.74 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxycyclopent-2-en-1-yl]butanoic acid is sourced from PubChem (CID 22843940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).