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

C27H40O5S — CID 22791741

IUPAC7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESCc1ccc(S(=O)CCCCC/C=C/C[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)cc1
InChIInChI=1S/C27H40O5S/c1-21-15-17-22(18-16-21)33(32)19-11-7-3-2-4-8-12-23-24(26(29)20-25(23)28)13-9-5-6-10-14-27(30)31/h4,8,15-18,23-25,28H,2-3,5-7,9-14,19-20H2,1H3,(H,30,31)/b8-4+/t23-,24-,25-,33?/m1/s1
InChIKeyZDHJAFDOWSASJY-LKWZSQQGSA-N
MW476.68 g/mol
LogP5.60
Rot. Bonds16

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

7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 22791741) has the molecular formula C27H40O5S and a molecular weight of 476.68 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID22791741
Molecular FormulaC27H40O5S
Molecular Weight476.68 g/mol
Exact Mass476.26
IUPAC Name7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESCc1ccc(S(=O)CCCCC/C=C/C[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)cc1
InChIInChI=1S/C27H40O5S/c1-21-15-17-22(18-16-21)33(32)19-11-7-3-2-4-8-12-23-24(26(29)20-25(23)28)13-9-5-6-10-14-27(30)31/h4,8,15-18,23-25,28H,2-3,5-7,9-14,19-20H2,1H3,(H,30,31)/b8-4+/t23-,24-,25-,33?/m1/s1
InChIKeyZDHJAFDOWSASJY-LKWZSQQGSA-N
XLogP5.60
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.68
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoic acid (CID 22791741) is 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoic acid is Cc1ccc(S(=O)CCCCC/C=C/C[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)cc1.
What is the InChIKey of 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is ZDHJAFDOWSASJY-LKWZSQQGSA-N. The full InChI is InChI=1S/C27H40O5S/c1-21-15-17-22(18-16-21)33(32)19-11-7-3-2-4-8-12-23-24(26(29)20-25(23)28)13-9-5-6-10-14-27(30)31/h4,8,15-18,23-25,28H,2-3,5-7,9-14,19-20H2,1H3,(H,30,31)/b8-4+/t23-,24-,25-,33?/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 476.68 g/mol, XLogP of 5.60, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 22791741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).