1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-(4-benzylphenyl)ethyl]-2-butylpentanedioate

C33H50O4Si — CID 10554425

IUPAC1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-(4-benzylphenyl)ethyl]-2-butylpentanedioate
SMILESCCCCC(C[C@@H](CCc1ccc(Cc2ccccc2)cc1)C(=O)OCC[Si](C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H50O4Si/c1-8-9-15-29(32(35)37-33(2,3)4)25-30(31(34)36-22-23-38(5,6)7)21-20-26-16-18-28(19-17-26)24-27-13-11-10-12-14-27/h10-14,16-19,29-30H,8-9,15,20-25H2,1-7H3/t29?,30-/m1/s1
InChIKeyZUJKEDMCZGSCDB-BDCODIICSA-N
MW538.85 g/mol
LogP8.25
Rot. Bonds15

About 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-(4-benzylphenyl)ethyl]-2-butylpentanedioate

1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-(4-benzylphenyl)ethyl]-2-butylpentanedioate (PubChem CID 10554425) has the molecular formula C33H50O4Si and a molecular weight of 538.85 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-(4-benzylphenyl)ethyl]-2-butylpentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-(4-benzylphenyl)ethyl]-2-butylpentanedioate
PubChem CID10554425
Molecular FormulaC33H50O4Si
Molecular Weight538.85 g/mol
Exact Mass538.35
IUPAC Name1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-(4-benzylphenyl)ethyl]-2-butylpentanedioate
SMILESCCCCC(C[C@@H](CCc1ccc(Cc2ccccc2)cc1)C(=O)OCC[Si](C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H50O4Si/c1-8-9-15-29(32(35)37-33(2,3)4)25-30(31(34)36-22-23-38(5,6)7)21-20-26-16-18-28(19-17-26)24-27-13-11-10-12-14-27/h10-14,16-19,29-30H,8-9,15,20-25H2,1-7H3/t29?,30-/m1/s1
InChIKeyZUJKEDMCZGSCDB-BDCODIICSA-N
XLogP8.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.85
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-[4-(4-bromophenyl)phenyl]ethyl]-2-butylpentanedioate
CID 10698879
1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-2-butyl-4-[2-[4-[4-(methylcarbamoyl)phenyl]phenyl]ethyl]pentanedioate
CID 10579155
1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2R,4R)-2-butyl-4-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethyl]pentanedioate
CID 22864805
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CID 70102781
(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]octanoic acid
CID 135756426
4-phenylbutyl 2-butyloctanoate
CID 129279338
3-phenylpropyl 2-heptylundecanoate
CID 129279131
4-phenylbutyl 2-heptylundecanoate
CID 129279311
tert-butyl (2S,4R)-2-butyl-6-[4-(3,5-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoate
CID 10508107

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-(4-benzylphenyl)ethyl]-2-butylpentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-(4-benzylphenyl)ethyl]-2-butylpentanedioate (CID 10554425) is 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-(4-benzylphenyl)ethyl]-2-butylpentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-(4-benzylphenyl)ethyl]-2-butylpentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-(4-benzylphenyl)ethyl]-2-butylpentanedioate is CCCCC(C[C@@H](CCc1ccc(Cc2ccccc2)cc1)C(=O)OCC[Si](C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-(4-benzylphenyl)ethyl]-2-butylpentanedioate?
The InChIKey is ZUJKEDMCZGSCDB-BDCODIICSA-N. The full InChI is InChI=1S/C33H50O4Si/c1-8-9-15-29(32(35)37-33(2,3)4)25-30(31(34)36-22-23-38(5,6)7)21-20-26-16-18-28(19-17-26)24-27-13-11-10-12-14-27/h10-14,16-19,29-30H,8-9,15,20-25H2,1-7H3/t29?,30-/m1/s1.
What are the key properties of 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-(4-benzylphenyl)ethyl]-2-butylpentanedioate?
1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-(4-benzylphenyl)ethyl]-2-butylpentanedioate has a molecular weight of 538.85 g/mol, XLogP of 8.25, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-(4-benzylphenyl)ethyl]-2-butylpentanedioate is sourced from PubChem (CID 10554425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).