ethyl (E,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxohept-5-enoate

C18H24O4S — CID 102069802

IUPACethyl (E,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxohept-5-enoate
SMILESC/C=C/[C@@](C)(SCc1ccc(OC)cc1)C(=O)CC(=O)OCC
InChIInChI=1S/C18H24O4S/c1-5-11-18(3,16(19)12-17(20)22-6-2)23-13-14-7-9-15(21-4)10-8-14/h5,7-11H,6,12-13H2,1-4H3/b11-5+/t18-/m1/s1
InChIKeyFCZYATSBLAOMCR-HNDWGLKSSA-N
MW336.45 g/mol
LogP3.79
Rot. Bonds9

About ethyl (E,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxohept-5-enoate

ethyl (E,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxohept-5-enoate (PubChem CID 102069802) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is ethyl (E,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxohept-5-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxohept-5-enoate
PubChem CID102069802
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Nameethyl (E,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxohept-5-enoate
SMILESC/C=C/[C@@](C)(SCc1ccc(OC)cc1)C(=O)CC(=O)OCC
InChIInChI=1S/C18H24O4S/c1-5-11-18(3,16(19)12-17(20)22-6-2)23-13-14-7-9-15(21-4)10-8-14/h5,7-11H,6,12-13H2,1-4H3/b11-5+/t18-/m1/s1
InChIKeyFCZYATSBLAOMCR-HNDWGLKSSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (E,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxohept-5-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

ethyl 5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3-oxopentanoate
CID 11034192
ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
CID 10859039
2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride
CID 21470441
ethyl 5,5-bis(4-methoxyphenyl)-3-oxopent-4-enoate
CID 13200807
ethyl (4R)-4-(chloroamino)-5-[(4-methoxyphenyl)methylsulfanyl]pentanoate
CID 59542951
ethyl (3R)-3-hydroxy-4-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoate
CID 97352162
3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanal
CID 10082931
ethyl 3,4-bis(4-methoxyphenyl)but-3-enoate
CID 67000278
ethyl 3-amino-5-(4-methoxyphenyl)-3-methylpentanoate
CID 79848371
ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-3-oxopentanoate
CID 139907167
ethyl 2-[2-(4-methoxyphenyl)ethanethioyl]sulfanylacetate
CID 14294104
2-[(4-methoxyphenyl)methylsulfanyl]-N-methylacetamide
CID 53279533

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxohept-5-enoate?
The IUPAC name of ethyl (E,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxohept-5-enoate (CID 102069802) is ethyl (E,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxohept-5-enoate.
What is the SMILES notation for ethyl (E,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxohept-5-enoate?
The canonical SMILES for ethyl (E,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxohept-5-enoate is C/C=C/[C@@](C)(SCc1ccc(OC)cc1)C(=O)CC(=O)OCC.
What is the InChIKey of ethyl (E,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxohept-5-enoate?
The InChIKey is FCZYATSBLAOMCR-HNDWGLKSSA-N. The full InChI is InChI=1S/C18H24O4S/c1-5-11-18(3,16(19)12-17(20)22-6-2)23-13-14-7-9-15(21-4)10-8-14/h5,7-11H,6,12-13H2,1-4H3/b11-5+/t18-/m1/s1.
What are the key properties of ethyl (E,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxohept-5-enoate?
ethyl (E,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxohept-5-enoate has a molecular weight of 336.45 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxohept-5-enoate is sourced from PubChem (CID 102069802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).