ethyl (E)-3-hydroxy-7-tritylsulfanylhept-4-enoate

C28H30O3S — CID 138965073

IUPACethyl (E)-3-hydroxy-7-tritylsulfanylhept-4-enoate
SMILESCCOC(=O)CC(O)/C=C/CCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30O3S/c1-2-31-27(30)22-26(29)20-12-13-21-32-28(23-14-6-3-7-15-23,24-16-8-4-9-17-24)25-18-10-5-11-19-25/h3-12,14-20,26,29H,2,13,21-22H2,1H3/b20-12+
InChIKeyUVYOECTWNFETQR-UDWIEESQSA-N
MW446.61 g/mol
LogP5.97
Rot. Bonds11

About ethyl (E)-3-hydroxy-7-tritylsulfanylhept-4-enoate

ethyl (E)-3-hydroxy-7-tritylsulfanylhept-4-enoate (PubChem CID 138965073) has the molecular formula C28H30O3S and a molecular weight of 446.61 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-7-tritylsulfanylhept-4-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-7-tritylsulfanylhept-4-enoate
PubChem CID138965073
Molecular FormulaC28H30O3S
Molecular Weight446.61 g/mol
Exact Mass446.19
IUPAC Nameethyl (E)-3-hydroxy-7-tritylsulfanylhept-4-enoate
SMILESCCOC(=O)CC(O)/C=C/CCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30O3S/c1-2-31-27(30)22-26(29)20-12-13-21-32-28(23-14-6-3-7-15-23,24-16-8-4-9-17-24)25-18-10-5-11-19-25/h3-12,14-20,26,29H,2,13,21-22H2,1H3/b20-12+
InChIKeyUVYOECTWNFETQR-UDWIEESQSA-N
XLogP5.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(3R,4E)-3-Hydroxy-7-[(triphenylmethyl)thio]-4-heptenoic acid
CID 10960740
(S,E)-3-Hydroxy-7-(tritylthio)hept-4-enoic acid
CID 11711429
s-Tritylmercaptopropionic acid
CID 14853605
Butanoic acid, 4-[(triphenylmethyl)thio]-
CID 59035939
(E)-3-hydroxy-7-tritylsulfanylhept-4-enoic acid
CID 68562157
Methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate
CID 70517793
Ethyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate
CID 70518578
methyl 4-[(E)-3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enyl]sulfanyl-3-hydroxybutanoate
CID 70519389
Methyl 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoate
CID 70519390
Methyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-hydroxybutanoate
CID 70519931
Methyl 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]propylsulfanyl]-3-hydroxybutanoate
CID 70519953
benzyl (E,3R)-3-hydroxy-7-tritylsulfanylhept-4-enoate
CID 10896477

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-7-tritylsulfanylhept-4-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-7-tritylsulfanylhept-4-enoate (CID 138965073) is ethyl (E)-3-hydroxy-7-tritylsulfanylhept-4-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-7-tritylsulfanylhept-4-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-7-tritylsulfanylhept-4-enoate is CCOC(=O)CC(O)/C=C/CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (E)-3-hydroxy-7-tritylsulfanylhept-4-enoate?
The InChIKey is UVYOECTWNFETQR-UDWIEESQSA-N. The full InChI is InChI=1S/C28H30O3S/c1-2-31-27(30)22-26(29)20-12-13-21-32-28(23-14-6-3-7-15-23,24-16-8-4-9-17-24)25-18-10-5-11-19-25/h3-12,14-20,26,29H,2,13,21-22H2,1H3/b20-12+.
What are the key properties of ethyl (E)-3-hydroxy-7-tritylsulfanylhept-4-enoate?
ethyl (E)-3-hydroxy-7-tritylsulfanylhept-4-enoate has a molecular weight of 446.61 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-7-tritylsulfanylhept-4-enoate is sourced from PubChem (CID 138965073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).