ethyl (2E,4Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-4-phenylsulfanylnona-2,4-dienoate

C25H40O3SSi — CID 135007478

IUPACethyl (2E,4Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-4-phenylsulfanylnona-2,4-dienoate
SMILESCCOC(=O)/C=C/C(=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)Sc1ccccc1
InChIInChI=1S/C25H40O3SSi/c1-10-27-23(26)17-16-22(29-21-14-12-11-13-15-21)18-20(4)24(19(2)3)28-30(8,9)25(5,6)7/h11-20,24H,10H2,1-9H3/b17-16+,22-18-/t20-,24+/m0/s1
InChIKeySSLPKVTWVKFFHT-XMBDJTQQSA-N
MW448.75 g/mol
LogP7.46
Rot. Bonds10

About ethyl (2E,4Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-4-phenylsulfanylnona-2,4-dienoate

ethyl (2E,4Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-4-phenylsulfanylnona-2,4-dienoate (PubChem CID 135007478) has the molecular formula C25H40O3SSi and a molecular weight of 448.75 g/mol. Its IUPAC name is ethyl (2E,4Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-4-phenylsulfanylnona-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-4-phenylsulfanylnona-2,4-dienoate
PubChem CID135007478
Molecular FormulaC25H40O3SSi
Molecular Weight448.75 g/mol
Exact Mass448.25
IUPAC Nameethyl (2E,4Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-4-phenylsulfanylnona-2,4-dienoate
SMILESCCOC(=O)/C=C/C(=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)Sc1ccccc1
InChIInChI=1S/C25H40O3SSi/c1-10-27-23(26)17-16-22(29-21-14-12-11-13-15-21)18-20(4)24(19(2)3)28-30(8,9)25(5,6)7/h11-20,24H,10H2,1-9H3/b17-16+,22-18-/t20-,24+/m0/s1
InChIKeySSLPKVTWVKFFHT-XMBDJTQQSA-N
XLogP7.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.75
LogP ≤ 57.46
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2E,4Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-4-phenylsulfanylnona-2,4-dienoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-4-phenylsulfanylnona-2,4-dienoate?
The IUPAC name of ethyl (2E,4Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-4-phenylsulfanylnona-2,4-dienoate (CID 135007478) is ethyl (2E,4Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-4-phenylsulfanylnona-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-4-phenylsulfanylnona-2,4-dienoate?
The canonical SMILES for ethyl (2E,4Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-4-phenylsulfanylnona-2,4-dienoate is CCOC(=O)/C=C/C(=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)Sc1ccccc1.
What is the InChIKey of ethyl (2E,4Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-4-phenylsulfanylnona-2,4-dienoate?
The InChIKey is SSLPKVTWVKFFHT-XMBDJTQQSA-N. The full InChI is InChI=1S/C25H40O3SSi/c1-10-27-23(26)17-16-22(29-21-14-12-11-13-15-21)18-20(4)24(19(2)3)28-30(8,9)25(5,6)7/h11-20,24H,10H2,1-9H3/b17-16+,22-18-/t20-,24+/m0/s1.
What are the key properties of ethyl (2E,4Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-4-phenylsulfanylnona-2,4-dienoate?
ethyl (2E,4Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-4-phenylsulfanylnona-2,4-dienoate has a molecular weight of 448.75 g/mol, XLogP of 7.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-4-phenylsulfanylnona-2,4-dienoate is sourced from PubChem (CID 135007478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).