methyl (Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylhept-2-enoate

C20H32O3SSi — CID 139922200

IUPACmethyl (Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylhept-2-enoate
SMILESCOC(=O)/C=C(/CCCCO[Si](C)(C)C(C)(C)C)Sc1ccccc1
InChIInChI=1S/C20H32O3SSi/c1-20(2,3)25(5,6)23-15-11-10-14-18(16-19(21)22-4)24-17-12-8-7-9-13-17/h7-9,12-13,16H,10-11,14-15H2,1-6H3/b18-16-
InChIKeyRZCNMZUJODAZNX-VLGSPTGOSA-N
MW380.63 g/mol
LogP6.03
Rot. Bonds9

About methyl (Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylhept-2-enoate

methyl (Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylhept-2-enoate (PubChem CID 139922200) has the molecular formula C20H32O3SSi and a molecular weight of 380.63 g/mol. Its IUPAC name is methyl (Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylhept-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylhept-2-enoate
PubChem CID139922200
Molecular FormulaC20H32O3SSi
Molecular Weight380.63 g/mol
Exact Mass380.18
IUPAC Namemethyl (Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylhept-2-enoate
SMILESCOC(=O)/C=C(/CCCCO[Si](C)(C)C(C)(C)C)Sc1ccccc1
InChIInChI=1S/C20H32O3SSi/c1-20(2,3)25(5,6)23-15-11-10-14-18(16-19(21)22-4)24-17-12-8-7-9-13-17/h7-9,12-13,16H,10-11,14-15H2,1-6H3/b18-16-
InChIKeyRZCNMZUJODAZNX-VLGSPTGOSA-N
XLogP6.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.63
LogP ≤ 56.03
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'}

Analyze methyl (Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylhept-2-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

2-Butenoic acid, 3-(phenylthio)-, ethyl ester
CID 5373094
(E)-3-Phenylsulfanyl-but-2-enoic acid methyl ester
CID 9834295
Methyl 3-methyl-2-(phenylsulfanyl)but-2-enoate
CID 12957049
methyl (Z)-3-phenylsulfanylhept-2-enoate
CID 11265208
methyl (Z)-3-phenylsulfanylnon-2-enoate
CID 11471462
methyl (Z)-3-phenylsulfanylbut-2-enoate
CID 13109454
methyl (Z)-4-methoxy-3-phenylsulfanylbut-2-enoate
CID 101104986
Ethyl 4-phenylsulfanylocta-2,3-dienoate
CID 15446643
ethyl (2E,4Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-4-phenylsulfanylnona-2,4-dienoate
CID 135007478
methyl (Z)-5,7-dimethoxy-3-phenylsulfanylhept-2-enoate
CID 135010634
[(Z)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylprop-2-enyl] acetate
CID 138975550
[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylbut-3-en-2-yl] acetate
CID 138977696

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylhept-2-enoate?
The IUPAC name of methyl (Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylhept-2-enoate (CID 139922200) is methyl (Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylhept-2-enoate.
What is the SMILES notation for methyl (Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylhept-2-enoate?
The canonical SMILES for methyl (Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylhept-2-enoate is COC(=O)/C=C(/CCCCO[Si](C)(C)C(C)(C)C)Sc1ccccc1.
What is the InChIKey of methyl (Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylhept-2-enoate?
The InChIKey is RZCNMZUJODAZNX-VLGSPTGOSA-N. The full InChI is InChI=1S/C20H32O3SSi/c1-20(2,3)25(5,6)23-15-11-10-14-18(16-19(21)22-4)24-17-12-8-7-9-13-17/h7-9,12-13,16H,10-11,14-15H2,1-6H3/b18-16-.
What are the key properties of methyl (Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylhept-2-enoate?
methyl (Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylhept-2-enoate has a molecular weight of 380.63 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylhept-2-enoate is sourced from PubChem (CID 139922200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).