[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate

C27H32O6S — CID 71100700

IUPAC[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate
SMILESCCCCCCC(=O)O[C@H](COc1ccc(CC2SC(=O)CC2=O)cc1)c1cccc(OC)c1
InChIInChI=1S/C27H32O6S/c1-3-4-5-6-10-26(29)33-24(20-8-7-9-22(16-20)31-2)18-32-21-13-11-19(12-14-21)15-25-23(28)17-27(30)34-25/h7-9,11-14,16,24-25H,3-6,10,15,17-18H2,1-2H3/t24-,25?/m1/s1
InChIKeyJDSPJLIIYSKUNE-IKOFQBKESA-N
MW484.61 g/mol
LogP5.47
Rot. Bonds13

About [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate

[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate (PubChem CID 71100700) has the molecular formula C27H32O6S and a molecular weight of 484.61 g/mol. Its IUPAC name is [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate.

Molecular Properties

Compound Name[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate
PubChem CID71100700
Molecular FormulaC27H32O6S
Molecular Weight484.61 g/mol
Exact Mass484.19
IUPAC Name[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate
SMILESCCCCCCC(=O)O[C@H](COc1ccc(CC2SC(=O)CC2=O)cc1)c1cccc(OC)c1
InChIInChI=1S/C27H32O6S/c1-3-4-5-6-10-26(29)33-24(20-8-7-9-22(16-20)31-2)18-32-21-13-11-19(12-14-21)15-25-23(28)17-27(30)34-25/h7-9,11-14,16,24-25H,3-6,10,15,17-18H2,1-2H3/t24-,25?/m1/s1
InChIKeyJDSPJLIIYSKUNE-IKOFQBKESA-N
XLogP5.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate
CID 71100701
4-[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;4-[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(4-methoxyphenyl)ethyl] hexanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2-dimethylpropanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 4H-imidazol-1-ium-1-carboxylate
CID 161146184
[(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] 4-oxobutanoate
CID 88929414
[(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;hydrochloride
CID 53353928
4-[(1S)-1-(3-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid
CID 46911301
[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methoxyphenyl)propyl] propanoate
CID 88929157
potassium 5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione
CID 53353442
[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethoxy]methyl cyclopropanecarboxylate
CID 89297169
[(1R)-1-(6-ethyl-1-methyl-2H-pyridin-3-yl)-2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] hexanoate
CID 144646118
[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(4-methylphenyl)ethoxy]methyl hexanoate
CID 46911354
5-[[4-[2-(2-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(3-fluorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(4-fluorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-hydroxy-2-(2-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-(2-hydroxy-2-phenylethoxy)phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione
CID 160930127
(3-methoxyphenyl)methyl hexadecanoate
CID 23119633

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate?
The IUPAC name of [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate (CID 71100700) is [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate.
What is the SMILES notation for [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate?
The canonical SMILES for [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate is CCCCCCC(=O)O[C@H](COc1ccc(CC2SC(=O)CC2=O)cc1)c1cccc(OC)c1.
What is the InChIKey of [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate?
The InChIKey is JDSPJLIIYSKUNE-IKOFQBKESA-N. The full InChI is InChI=1S/C27H32O6S/c1-3-4-5-6-10-26(29)33-24(20-8-7-9-22(16-20)31-2)18-32-21-13-11-19(12-14-21)15-25-23(28)17-27(30)34-25/h7-9,11-14,16,24-25H,3-6,10,15,17-18H2,1-2H3/t24-,25?/m1/s1.
What are the key properties of [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate?
[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate has a molecular weight of 484.61 g/mol, XLogP of 5.47, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate is sourced from PubChem (CID 71100700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).