methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate

C22H36O4Si — CID 134881146

IUPACmethyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate
SMILESCOC(=O)C/C=C/[C@@H](C)[C@H](COCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36O4Si/c1-18(12-11-15-21(23)24-5)20(26-27(6,7)22(2,3)4)17-25-16-19-13-9-8-10-14-19/h8-14,18,20H,15-17H2,1-7H3/b12-11+/t18-,20+/m1/s1
InChIKeyAZSYMPFNKDLEIA-OUFALPRKSA-N
MW392.61 g/mol
LogP5.35
Rot. Bonds10

About methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate

methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate (PubChem CID 134881146) has the molecular formula C22H36O4Si and a molecular weight of 392.61 g/mol. Its IUPAC name is methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate.

Molecular Properties

Compound Namemethyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate
PubChem CID134881146
Molecular FormulaC22H36O4Si
Molecular Weight392.61 g/mol
Exact Mass392.24
IUPAC Namemethyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate
SMILESCOC(=O)C/C=C/[C@@H](C)[C@H](COCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36O4Si/c1-18(12-11-15-21(23)24-5)20(26-27(6,7)22(2,3)4)17-25-16-19-13-9-8-10-14-19/h8-14,18,20H,15-17H2,1-7H3/b12-11+/t18-,20+/m1/s1
InChIKeyAZSYMPFNKDLEIA-OUFALPRKSA-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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E,5S,6R)-6-methoxy-5-methyl-7-phenylmethoxyhept-3-enoate
CID 15701071
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylmethoxybutanoate
CID 164887761
methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate
CID 15449425
methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
CID 11278189
(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)hex-2-en-1-ol
CID 102359396
tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
methyl (3R,4R,5S,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-hydroxy-4-methoxy-8-methyl-9-phenylmethoxynonanoate
CID 11755496
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627
(E,4R,5S)-4-methyl-6-phenylmethoxy-5-triethylsilyloxyhex-2-en-1-ol
CID 15396344
tert-butyl-[(E,2S,3R,4S)-2,4-dimethyl-1-phenylmethoxy-7-triethylsilyloxyhept-5-en-3-yl]oxy-dimethylsilane
CID 102121767
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentan-2-one
CID 85424805
(E,4S,6R,9S,10R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,2,4,6,8,10-hexamethyl-12-phenylmethoxydodec-7-en-3-ol
CID 164887777

Frequently Asked Questions

What is the IUPAC name of methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate?
The IUPAC name of methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate (CID 134881146) is methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate.
What is the SMILES notation for methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate?
The canonical SMILES for methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate is COC(=O)C/C=C/[C@@H](C)[C@H](COCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate?
The InChIKey is AZSYMPFNKDLEIA-OUFALPRKSA-N. The full InChI is InChI=1S/C22H36O4Si/c1-18(12-11-15-21(23)24-5)20(26-27(6,7)22(2,3)4)17-25-16-19-13-9-8-10-14-19/h8-14,18,20H,15-17H2,1-7H3/b12-11+/t18-,20+/m1/s1.
What are the key properties of methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate?
methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-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,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate is sourced from PubChem (CID 134881146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).