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

C28H44O5S — CID 22792216

IUPACmethyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](C/C=C/CCCCCS(=O)c2ccc(C)cc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C28H44O5S/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/h5,9,16-19,24-27,29-30H,3-4,6-8,10-15,20-21H2,1-2H3/b9-5+/t24-,25-,26-,27+,34?/m1/s1
InChIKeyZJVQFPSCGLUYSS-ZCQOBRJESA-N
MW492.72 g/mol
LogP5.48
Rot. Bonds16

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

methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate (PubChem CID 22792216) has the molecular formula C28H44O5S and a molecular weight of 492.72 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate
PubChem CID22792216
Molecular FormulaC28H44O5S
Molecular Weight492.72 g/mol
Exact Mass492.29
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](C/C=C/CCCCCS(=O)c2ccc(C)cc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C28H44O5S/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/h5,9,16-19,24-27,29-30H,3-4,6-8,10-15,20-21H2,1-2H3/b9-5+/t24-,25-,26-,27+,34?/m1/s1
InChIKeyZJVQFPSCGLUYSS-ZCQOBRJESA-N
XLogP5.48
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.72
LogP ≤ 55.48
H-Bond Donors ≤ 52
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,5S)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate (CID 22792216) is methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate is COC(=O)CCCCCC[C@@H]1[C@@H](C/C=C/CCCCCS(=O)c2ccc(C)cc2)[C@H](O)C[C@@H]1O.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate?
The InChIKey is ZJVQFPSCGLUYSS-ZCQOBRJESA-N. The full InChI is InChI=1S/C28H44O5S/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/h5,9,16-19,24-27,29-30H,3-4,6-8,10-15,20-21H2,1-2H3/b9-5+/t24-,25-,26-,27+,34?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate has a molecular weight of 492.72 g/mol, XLogP of 5.48, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate is sourced from PubChem (CID 22792216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).