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

C28H44O5S — CID 22792217

IUPACmethyl 7-[(1R,2R,3R,5R)-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-ZECKWVABSA-N
MW492.72 g/mol
LogP5.48
Rot. Bonds16

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

methyl 7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate (PubChem CID 22792217) has the molecular formula C28H44O5S and a molecular weight of 492.72 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate
PubChem CID22792217
Molecular FormulaC28H44O5S
Molecular Weight492.72 g/mol
Exact Mass492.29
IUPAC Namemethyl 7-[(1R,2R,3R,5R)-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-ZECKWVABSA-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'}

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

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Launch Full Analysis

Related Compounds

7-{2-[4-(3-Fluoro-phenylsulfanyl)-3-hydroxy-butyl]-3,5-dihydroxy-cyclopentyl}-heptanoic acid
CID 10741197
7-[3,5-Dihydroxy-2-(3-hydroxy-4-phenylsulfanyl-butyl)-cyclopentyl]-heptanoic acid
CID 10251023
7-{3,5-Dihydroxy-2-[3-hydroxy-4-(3-trifluoromethyl-phenylsulfanyl)-butyl]-cyclopentyl}-heptanoic acid
CID 10648334
7-[3,5-Dihydroxy-2-(3-hydroxy-4-m-tolylsulfanyl-butyl)-cyclopentyl]-heptanoic acid
CID 10741017
methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 35027935
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-(1-phenylsulfanylcyclopropyl)prop-1-enyl]cyclopentyl]hept-5-enoate
CID 44366073
(3S,3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 177653491
7-((1R,2R,3R,5S)-2-((R)-4-(2-fluorophenylthio)-3-hydroxybutyl)-3,5-dihydroxy cyclopentyl)heptanoic acid
CID 45380613
Methyl 7-(2-{4-[(2-fluorophenyl)sulfanyl]-3-hydroxybutyl}-3,5-dihydroxycyclopentyl)heptanoate
CID 53393957
7-[(1S,2R)-3,5-dihydroxy-2-(2-hydroxyheptylsulfanyl)cyclopentyl]-2-[(4-fluorophenyl)methyl]heptanoic acid
CID 53677829
methyl 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfanylbutyl]cyclopentyl]heptanoate
CID 54298117
7-[3,5-Dihydroxy-2-[3-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoic acid
CID 54393624

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate (CID 22792217) is methyl 7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5R)-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,5R)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate?
The InChIKey is ZJVQFPSCGLUYSS-ZECKWVABSA-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,5R)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R,5R)-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,5R)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate is sourced from PubChem (CID 22792217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).