methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-(4-methylphenyl)heptanoate

C23H34O5S — CID 54458275

IUPACmethyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-(4-methylphenyl)heptanoate
SMILESCOC(=O)C(CCCCC[C@H]1C(=O)CC(O)[C@@H]1SCC(C)O)c1ccc(C)cc1
InChIInChI=1S/C23H34O5S/c1-15-9-11-17(12-10-15)18(23(27)28-3)7-5-4-6-8-19-20(25)13-21(26)22(19)29-14-16(2)24/h9-12,16,18-19,21-22,24,26H,4-8,13-14H2,1-3H3/t16?,18?,19-,21?,22+/m0/s1
InChIKeyWZTDIBIUVNPYSO-VDBWJZHUSA-N
MW422.59 g/mol
LogP3.63
Rot. Bonds11

About methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-(4-methylphenyl)heptanoate

methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-(4-methylphenyl)heptanoate (PubChem CID 54458275) has the molecular formula C23H34O5S and a molecular weight of 422.59 g/mol. Its IUPAC name is methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-(4-methylphenyl)heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-(4-methylphenyl)heptanoate
PubChem CID54458275
Molecular FormulaC23H34O5S
Molecular Weight422.59 g/mol
Exact Mass422.21
IUPAC Namemethyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-(4-methylphenyl)heptanoate
SMILESCOC(=O)C(CCCCC[C@H]1C(=O)CC(O)[C@@H]1SCC(C)O)c1ccc(C)cc1
InChIInChI=1S/C23H34O5S/c1-15-9-11-17(12-10-15)18(23(27)28-3)7-5-4-6-8-19-20(25)13-21(26)22(19)29-14-16(2)24/h9-12,16,18-19,21-22,24,26H,4-8,13-14H2,1-3H3/t16?,18?,19-,21?,22+/m0/s1
InChIKeyWZTDIBIUVNPYSO-VDBWJZHUSA-N
XLogP3.63
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-(4-methylphenyl)heptanoate with MolForge

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Related Compounds

methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-naphthalen-2-ylheptanoate
CID 54202271
2-(4-fluorophenyl)-7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]heptanoic acid
CID 54104513
7-[(1S,2R)-3,5-dihydroxy-2-(2-hydroxypropylsulfanyl)cyclopentyl]-2-(4-methylphenyl)heptanoic acid
CID 54118558
7-[(1S,2R)-2-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22811387
7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-4-phenylbutyl)sulfanyl-5-oxocyclopentyl]heptanoic acid
CID 54558561
7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22802463
7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxydecyl)-5-oxocyclopentyl]-2-phenylheptanoic acid
CID 163637738
methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxybutyl)cyclopentyl]-2-(4-fluoro-2-methylphenyl)heptanoate
CID 146794550
methyl 7-[(1S,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoate
CID 22791585
methyl 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]octadecanoate
CID 67893377
methyl 12-hydroxy-2-phenyloctadecanoate
CID 139643446
methyl 2-phenylheptanoate
CID 143443478

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-(4-methylphenyl)heptanoate?
The IUPAC name of methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-(4-methylphenyl)heptanoate (CID 54458275) is methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-(4-methylphenyl)heptanoate.
What is the SMILES notation for methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-(4-methylphenyl)heptanoate?
The canonical SMILES for methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-(4-methylphenyl)heptanoate is COC(=O)C(CCCCC[C@H]1C(=O)CC(O)[C@@H]1SCC(C)O)c1ccc(C)cc1.
What is the InChIKey of methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-(4-methylphenyl)heptanoate?
The InChIKey is WZTDIBIUVNPYSO-VDBWJZHUSA-N. The full InChI is InChI=1S/C23H34O5S/c1-15-9-11-17(12-10-15)18(23(27)28-3)7-5-4-6-8-19-20(25)13-21(26)22(19)29-14-16(2)24/h9-12,16,18-19,21-22,24,26H,4-8,13-14H2,1-3H3/t16?,18?,19-,21?,22+/m0/s1.
What are the key properties of methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-(4-methylphenyl)heptanoate?
methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-(4-methylphenyl)heptanoate has a molecular weight of 422.59 g/mol, XLogP of 3.63, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-(4-methylphenyl)heptanoate is sourced from PubChem (CID 54458275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).