methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-phenylmethoxypentanoate

C21H34O4Si — CID 134970525

IUPACmethyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-phenylmethoxypentanoate
SMILESC=C[C@@H](C(=O)OC)[C@H](CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O4Si/c1-8-18(20(22)23-5)19(25-26(6,7)21(2,3)4)14-15-24-16-17-12-10-9-11-13-17/h8-13,18-19H,1,14-16H2,2-7H3/t18-,19+/m1/s1
InChIKeyCBMAWGVMJGCUSG-MOPGFXCFSA-N
MW378.59 g/mol
LogP4.96
Rot. Bonds10

About methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-phenylmethoxypentanoate

methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-phenylmethoxypentanoate (PubChem CID 134970525) has the molecular formula C21H34O4Si and a molecular weight of 378.59 g/mol. Its IUPAC name is methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-phenylmethoxypentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-phenylmethoxypentanoate
PubChem CID134970525
Molecular FormulaC21H34O4Si
Molecular Weight378.59 g/mol
Exact Mass378.22
IUPAC Namemethyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-phenylmethoxypentanoate
SMILESC=C[C@@H](C(=O)OC)[C@H](CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O4Si/c1-8-18(20(22)23-5)19(25-26(6,7)21(2,3)4)14-15-24-16-17-12-10-9-11-13-17/h8-13,18-19H,1,14-16H2,2-7H3/t18-,19+/m1/s1
InChIKeyCBMAWGVMJGCUSG-MOPGFXCFSA-N
XLogP4.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.59
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

Benzyloctyl adipate
CID 94037
benzyl 2-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]acetate
CID 12192987
(2S,3S,5R)-5-(benzyloxy)-2-hexyl-3-hydroxyhexadecanoic acid
CID 10479487
Pentanoic acid, 5-(phenylmethoxy)-, methyl ester
CID 561762
5-Benzyloxy-3-oxopentanoic acid methyl ester
CID 10988255
Ethyl 3-acetyloxy-3-phenylpropanoate
CID 11031860
Glutaric acid, 4-fluorobenzyl 2-methylhex-3-yl ester
CID 91704403
Glutaric acid, 2-fluorobenzyl 2-methylhex-3-yl ester
CID 91704436
Glutaric acid, 3-fluorobenzyl 2-methylhex-3-yl ester
CID 91704495
Glutaric acid, 1-(2-fluorophenyl)ethyl nonyl ester
CID 91707552
Glutaric acid, decyl 1-(2-fluorophenyl)ethyl ester
CID 91707553
Glutaric acid, 1-(2,6-difluorophenyl)ethyl undecyl ester
CID 91707968

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-phenylmethoxypentanoate?
The IUPAC name of methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-phenylmethoxypentanoate (CID 134970525) is methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-phenylmethoxypentanoate.
What is the SMILES notation for methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-phenylmethoxypentanoate?
The canonical SMILES for methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-phenylmethoxypentanoate is C=C[C@@H](C(=O)OC)[C@H](CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-phenylmethoxypentanoate?
The InChIKey is CBMAWGVMJGCUSG-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H34O4Si/c1-8-18(20(22)23-5)19(25-26(6,7)21(2,3)4)14-15-24-16-17-12-10-9-11-13-17/h8-13,18-19H,1,14-16H2,2-7H3/t18-,19+/m1/s1.
What are the key properties of methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-phenylmethoxypentanoate?
methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-phenylmethoxypentanoate has a molecular weight of 378.59 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-phenylmethoxypentanoate is sourced from PubChem (CID 134970525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).