tert-butyl (2S,3R)-2-hydroxy-2-(4-methoxyphenyl)-3-phenyl-5-trimethylsilylpent-4-ynoate

C25H32O4Si — CID 101476205

IUPACtert-butyl (2S,3R)-2-hydroxy-2-(4-methoxyphenyl)-3-phenyl-5-trimethylsilylpent-4-ynoate
SMILESCOc1ccc([C@](O)(C(=O)OC(C)(C)C)[C@@H](C#C[Si](C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C25H32O4Si/c1-24(2,3)29-23(26)25(27,20-13-15-21(28-4)16-14-20)22(17-18-30(5,6)7)19-11-9-8-10-12-19/h8-16,22,27H,1-7H3/t22-,25+/m0/s1
InChIKeyCLPPEVHFVWVSAC-WIOPSUGQSA-N
MW424.61 g/mol
LogP4.89
Rot. Bonds5

About tert-butyl (2S,3R)-2-hydroxy-2-(4-methoxyphenyl)-3-phenyl-5-trimethylsilylpent-4-ynoate

tert-butyl (2S,3R)-2-hydroxy-2-(4-methoxyphenyl)-3-phenyl-5-trimethylsilylpent-4-ynoate (PubChem CID 101476205) has the molecular formula C25H32O4Si and a molecular weight of 424.61 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-hydroxy-2-(4-methoxyphenyl)-3-phenyl-5-trimethylsilylpent-4-ynoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-hydroxy-2-(4-methoxyphenyl)-3-phenyl-5-trimethylsilylpent-4-ynoate
PubChem CID101476205
Molecular FormulaC25H32O4Si
Molecular Weight424.61 g/mol
Exact Mass424.21
IUPAC Nametert-butyl (2S,3R)-2-hydroxy-2-(4-methoxyphenyl)-3-phenyl-5-trimethylsilylpent-4-ynoate
SMILESCOc1ccc([C@](O)(C(=O)OC(C)(C)C)[C@@H](C#C[Si](C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C25H32O4Si/c1-24(2,3)29-23(26)25(27,20-13-15-21(28-4)16-14-20)22(17-18-30(5,6)7)19-11-9-8-10-12-19/h8-16,22,27H,1-7H3/t22-,25+/m0/s1
InChIKeyCLPPEVHFVWVSAC-WIOPSUGQSA-N
XLogP4.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl 2-hydroxy-2,2-bis(4-methoxyphenyl)acetate
CID 3480592
tert-butyl (2S,3R)-2-hydroxy-2-naphthalen-1-yl-3-phenylpent-4-ynoate
CID 101476199
3-amino-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 66921479
tert-butyl (2R)-2-hydroxy-2-(4-methoxyphenyl)pent-4-ynoate
CID 134947165
1-hydroxy-1-(4-methoxyphenyl)-1-phenylpropan-2-one
CID 141100176
(2S)-2-amino-1,1-bis(4-methoxyphenyl)-2-phenylethanol
CID 11187177
2-amino-1,1-bis(4-methoxyphenyl)-2-phenylethanol
CID 18373848
1-tert-butyl-4-[(4-methoxyphenyl)-phenylmethyl]benzene
CID 102293623
ethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-phenylbutanoate
CID 134955968
1-(4-methoxyphenyl)-1,2,2-triphenylethane-1,2-diol
CID 70611668
(2S)-2-(4-methoxyphenyl)-2-methyl-3,3-diphenylpropanal
CID 135005803
tert-butyl (2S,3S)-2-bromo-3-methoxy-2-methyl-3-phenylpropanoate
CID 10664094

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-hydroxy-2-(4-methoxyphenyl)-3-phenyl-5-trimethylsilylpent-4-ynoate?
The IUPAC name of tert-butyl (2S,3R)-2-hydroxy-2-(4-methoxyphenyl)-3-phenyl-5-trimethylsilylpent-4-ynoate (CID 101476205) is tert-butyl (2S,3R)-2-hydroxy-2-(4-methoxyphenyl)-3-phenyl-5-trimethylsilylpent-4-ynoate.
What is the SMILES notation for tert-butyl (2S,3R)-2-hydroxy-2-(4-methoxyphenyl)-3-phenyl-5-trimethylsilylpent-4-ynoate?
The canonical SMILES for tert-butyl (2S,3R)-2-hydroxy-2-(4-methoxyphenyl)-3-phenyl-5-trimethylsilylpent-4-ynoate is COc1ccc([C@](O)(C(=O)OC(C)(C)C)[C@@H](C#C[Si](C)(C)C)c2ccccc2)cc1.
What is the InChIKey of tert-butyl (2S,3R)-2-hydroxy-2-(4-methoxyphenyl)-3-phenyl-5-trimethylsilylpent-4-ynoate?
The InChIKey is CLPPEVHFVWVSAC-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H32O4Si/c1-24(2,3)29-23(26)25(27,20-13-15-21(28-4)16-14-20)22(17-18-30(5,6)7)19-11-9-8-10-12-19/h8-16,22,27H,1-7H3/t22-,25+/m0/s1.
What are the key properties of tert-butyl (2S,3R)-2-hydroxy-2-(4-methoxyphenyl)-3-phenyl-5-trimethylsilylpent-4-ynoate?
tert-butyl (2S,3R)-2-hydroxy-2-(4-methoxyphenyl)-3-phenyl-5-trimethylsilylpent-4-ynoate has a molecular weight of 424.61 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-hydroxy-2-(4-methoxyphenyl)-3-phenyl-5-trimethylsilylpent-4-ynoate is sourced from PubChem (CID 101476205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).