ethyl (2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-phenyl-4-phenylmethoxypentanoate

C30H46O4Si — CID 101186285

IUPACethyl (2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-phenyl-4-phenylmethoxypentanoate
SMILESCCOC(=O)[C@@H](CC(C)C)C[C@@H](OCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C30H46O4Si/c1-9-32-29(31)26(20-23(2)3)21-27(33-22-24-16-12-10-13-17-24)28(25-18-14-11-15-19-25)34-35(7,8)30(4,5)6/h10-19,23,26-28H,9,20-22H2,1-8H3/t26-,27+,28+/m0/s1
InChIKeyUCSANRZRGVRGJF-UPRLRBBYSA-N
MW498.78 g/mol
LogP7.95
Rot. Bonds13

About ethyl (2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-phenyl-4-phenylmethoxypentanoate

ethyl (2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-phenyl-4-phenylmethoxypentanoate (PubChem CID 101186285) has the molecular formula C30H46O4Si and a molecular weight of 498.78 g/mol. Its IUPAC name is ethyl (2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-phenyl-4-phenylmethoxypentanoate.

Molecular Properties

Compound Nameethyl (2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-phenyl-4-phenylmethoxypentanoate
PubChem CID101186285
Molecular FormulaC30H46O4Si
Molecular Weight498.78 g/mol
Exact Mass498.32
IUPAC Nameethyl (2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-phenyl-4-phenylmethoxypentanoate
SMILESCCOC(=O)[C@@H](CC(C)C)C[C@@H](OCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C30H46O4Si/c1-9-32-29(31)26(20-23(2)3)21-27(33-22-24-16-12-10-13-17-24)28(25-18-14-11-15-19-25)34-35(7,8)30(4,5)6/h10-19,23,26-28H,9,20-22H2,1-8H3/t26-,27+,28+/m0/s1
InChIKeyUCSANRZRGVRGJF-UPRLRBBYSA-N
XLogP7.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.78
LogP ≤ 57.95
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

ethyl 2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropanoate
CID 132548533
ethyl (2R)-4-methyl-2-[(2S)-2-(3-methylphenyl)-2-phenylmethoxyethyl]pentanoate
CID 101186252
S-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-phenylmethoxypropanethioate
CID 11026896
ethyl (2R)-4-methyl-2-[(2S)-2-(2-methylphenyl)-2-phenylmethoxyethyl]pentanoate
CID 101186253
benzyl (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoate
CID 58361991
ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate
CID 134927879
ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate
CID 134918633
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-phenylpropanoate
CID 101058380
ethyl (2R)-2-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-ethoxyamino]butanoate
CID 11190937
ethyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-3-hydroxy-4-phenylmethoxyhept-6-enoate
CID 102125508
methyl (2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pent-4-enoate
CID 101058399
benzyl (2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-hydroxyhexadecanoate
CID 14847011

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-phenyl-4-phenylmethoxypentanoate?
The IUPAC name of ethyl (2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-phenyl-4-phenylmethoxypentanoate (CID 101186285) is ethyl (2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-phenyl-4-phenylmethoxypentanoate.
What is the SMILES notation for ethyl (2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-phenyl-4-phenylmethoxypentanoate?
The canonical SMILES for ethyl (2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-phenyl-4-phenylmethoxypentanoate is CCOC(=O)[C@@H](CC(C)C)C[C@@H](OCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of ethyl (2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-phenyl-4-phenylmethoxypentanoate?
The InChIKey is UCSANRZRGVRGJF-UPRLRBBYSA-N. The full InChI is InChI=1S/C30H46O4Si/c1-9-32-29(31)26(20-23(2)3)21-27(33-22-24-16-12-10-13-17-24)28(25-18-14-11-15-19-25)34-35(7,8)30(4,5)6/h10-19,23,26-28H,9,20-22H2,1-8H3/t26-,27+,28+/m0/s1.
What are the key properties of ethyl (2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-phenyl-4-phenylmethoxypentanoate?
ethyl (2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-phenyl-4-phenylmethoxypentanoate has a molecular weight of 498.78 g/mol, XLogP of 7.95, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-phenyl-4-phenylmethoxypentanoate is sourced from PubChem (CID 101186285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).