methyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate

C22H36O4Si — CID 71547180

IUPACmethyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate
SMILESCOC(=O)/C=C/[C@H](OCc1ccccc1)[C@@H](C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36O4Si/c1-18(15-16-26-27(6,7)22(2,3)4)20(13-14-21(23)24-5)25-17-19-11-9-8-10-12-19/h8-14,18,20H,15-17H2,1-7H3/b14-13+/t18-,20-/m0/s1
InChIKeyWDYHARNNNFRBGB-KGVOXUGRSA-N
MW392.61 g/mol
LogP5.35
Rot. Bonds10

About methyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate

methyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate (PubChem CID 71547180) has the molecular formula C22H36O4Si and a molecular weight of 392.61 g/mol. Its IUPAC name is methyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate
PubChem CID71547180
Molecular FormulaC22H36O4Si
Molecular Weight392.61 g/mol
Exact Mass392.24
IUPAC Namemethyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate
SMILESCOC(=O)/C=C/[C@H](OCc1ccccc1)[C@@H](C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36O4Si/c1-18(15-16-26-27(6,7)22(2,3)4)20(13-14-21(23)24-5)25-17-19-11-9-8-10-12-19/h8-14,18,20H,15-17H2,1-7H3/b14-13+/t18-,20-/m0/s1
InChIKeyWDYHARNNNFRBGB-KGVOXUGRSA-N
XLogP5.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.61
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoate
CID 25128686
methyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate
CID 66572585
methyl (E)-3-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxybutan-2-yl]oxyprop-2-enoate
CID 10894529
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
[(2S)-4-methoxy-4-oxobutan-2-yl] (E,4R,5S)-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoyl]oxy-4-phenylmethoxyhex-2-enoate
CID 11093606
4-[4-[tert-butyl(dimethyl)silyl]oxybutan-2-yloxymethyl]benzoic acid
CID 68630096
methyl (E,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)hex-2-enoate
CID 11787017
methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate
CID 102198306
(4R,5S)-8-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyanilino)-5-phenylmethoxyoctan-2-one
CID 10917891
benzyl N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]carbamate
CID 175899923
phenyl (2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypentanoate
CID 10971723
methyl (E,4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(3,4-dimethoxyphenyl)methoxy]-4,6-dimethylhept-2-enoate
CID 102507183

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate?
The IUPAC name of methyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate (CID 71547180) is methyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate.
What is the SMILES notation for methyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate?
The canonical SMILES for methyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate is COC(=O)/C=C/[C@H](OCc1ccccc1)[C@@H](C)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate?
The InChIKey is WDYHARNNNFRBGB-KGVOXUGRSA-N. The full InChI is InChI=1S/C22H36O4Si/c1-18(15-16-26-27(6,7)22(2,3)4)20(13-14-21(23)24-5)25-17-19-11-9-8-10-12-19/h8-14,18,20H,15-17H2,1-7H3/b14-13+/t18-,20-/m0/s1.
What are the key properties of methyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate?
methyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate has a molecular weight of 392.61 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate is sourced from PubChem (CID 71547180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).