methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate

C28H42O5S — CID 22791756

IUPACmethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1C/C=C/CCCCCS(=O)c1ccc(C)cc1
InChIInChI=1S/C28H42O5S/c1-22-16-18-23(19-17-22)34(32)20-12-8-4-3-5-9-13-24-25(27(30)21-26(24)29)14-10-6-7-11-15-28(31)33-2/h5,9,16-19,24-26,29H,3-4,6-8,10-15,20-21H2,1-2H3/b9-5+/t24-,25-,26-,34?/m1/s1
InChIKeyGBCYOIIADIAIFA-JZLJKULUSA-N
MW490.71 g/mol
LogP5.69
Rot. Bonds16

About methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate

methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate (PubChem CID 22791756) has the molecular formula C28H42O5S and a molecular weight of 490.71 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate
PubChem CID22791756
Molecular FormulaC28H42O5S
Molecular Weight490.71 g/mol
Exact Mass490.28
IUPAC Namemethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1C/C=C/CCCCCS(=O)c1ccc(C)cc1
InChIInChI=1S/C28H42O5S/c1-22-16-18-23(19-17-22)34(32)20-12-8-4-3-5-9-13-24-25(27(30)21-26(24)29)14-10-6-7-11-15-28(31)33-2/h5,9,16-19,24-26,29H,3-4,6-8,10-15,20-21H2,1-2H3/b9-5+/t24-,25-,26-,34?/m1/s1
InChIKeyGBCYOIIADIAIFA-JZLJKULUSA-N
XLogP5.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.71
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate (CID 22791756) is methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate is COC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1C/C=C/CCCCCS(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is GBCYOIIADIAIFA-JZLJKULUSA-N. The full InChI is InChI=1S/C28H42O5S/c1-22-16-18-23(19-17-22)34(32)20-12-8-4-3-5-9-13-24-25(27(30)21-26(24)29)14-10-6-7-11-15-28(31)33-2/h5,9,16-19,24-26,29H,3-4,6-8,10-15,20-21H2,1-2H3/b9-5+/t24-,25-,26-,34?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 490.71 g/mol, XLogP of 5.69, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 22791756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).