methyl (E,4S,5R)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate

C22H36O4Si — CID 71733589

IUPACmethyl (E,4S,5R)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate
SMILESCC[Si](CC)(CC)O[C@H](CCOCc1ccccc1)[C@@H](C)/C=C/C(=O)OC
InChIInChI=1S/C22H36O4Si/c1-6-27(7-2,8-3)26-21(19(4)14-15-22(23)24-5)16-17-25-18-20-12-10-9-11-13-20/h9-15,19,21H,6-8,16-18H2,1-5H3/b15-14+/t19-,21+/m0/s1
InChIKeyFOSRHGYPJSIWGA-DMUFNVMESA-N
MW392.61 g/mol
LogP5.35
Rot. Bonds13

About methyl (E,4S,5R)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate

methyl (E,4S,5R)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate (PubChem CID 71733589) has the molecular formula C22H36O4Si and a molecular weight of 392.61 g/mol. Its IUPAC name is methyl (E,4S,5R)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,5R)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate
PubChem CID71733589
Molecular FormulaC22H36O4Si
Molecular Weight392.61 g/mol
Exact Mass392.24
IUPAC Namemethyl (E,4S,5R)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate
SMILESCC[Si](CC)(CC)O[C@H](CCOCc1ccccc1)[C@@H](C)/C=C/C(=O)OC
InChIInChI=1S/C22H36O4Si/c1-6-27(7-2,8-3)26-21(19(4)14-15-22(23)24-5)16-17-25-18-20-12-10-9-11-13-20/h9-15,19,21H,6-8,16-18H2,1-5H3/b15-14+/t19-,21+/m0/s1
InChIKeyFOSRHGYPJSIWGA-DMUFNVMESA-N
XLogP5.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,4S,5S)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol
CID 11824661
methyl (E,4S,5R,6S)-4,6-dimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate
CID 71733874
(2R,3R)-2-methyl-5-phenylmethoxy-3-triethylsilyloxypentan-1-ol
CID 71734812
(4S,5S)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyheptanal
CID 11382954
ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
CID 101420262
(2S,3S,4S,5S)-2,4-dimethyl-7-phenylmethoxy-5-triethylsilyloxyheptane-1,3-diol
CID 10927398
methyl (E,4R)-4-methylsulfonyloxy-6-phenylmethoxyhex-2-enoate
CID 10449166
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
(E,4R,5S)-4-methyl-6-phenylmethoxy-5-triethylsilyloxyhex-2-en-1-ol
CID 15396344
methyl (Z,4R,5R,7R)-7,8-dihydroxy-4-methyl-5-phenylmethoxyoct-2-enoate
CID 10913862
ethyl (E,4S)-4-methyl-6-(phenylmethoxymethoxy)hex-2-enoate
CID 10957295
methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
CID 72723656

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S,5R)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate?
The IUPAC name of methyl (E,4S,5R)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate (CID 71733589) is methyl (E,4S,5R)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate.
What is the SMILES notation for methyl (E,4S,5R)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate?
The canonical SMILES for methyl (E,4S,5R)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate is CC[Si](CC)(CC)O[C@H](CCOCc1ccccc1)[C@@H](C)/C=C/C(=O)OC.
What is the InChIKey of methyl (E,4S,5R)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate?
The InChIKey is FOSRHGYPJSIWGA-DMUFNVMESA-N. The full InChI is InChI=1S/C22H36O4Si/c1-6-27(7-2,8-3)26-21(19(4)14-15-22(23)24-5)16-17-25-18-20-12-10-9-11-13-20/h9-15,19,21H,6-8,16-18H2,1-5H3/b15-14+/t19-,21+/m0/s1.
What are the key properties of methyl (E,4S,5R)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate?
methyl (E,4S,5R)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate has a molecular weight of 392.61 g/mol, XLogP of 5.35, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,5R)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate is sourced from PubChem (CID 71733589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).