(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid

C23H36O5 — CID 22803311

IUPAC(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid
SMILESCCCC1CCC([C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCC/C=C/C(=O)O)C1
InChIInChI=1S/C23H36O5/c1-2-7-16-10-11-17(14-16)20(24)13-12-19-18(21(25)15-22(19)26)8-5-3-4-6-9-23(27)28/h6,9,12-13,16-20,22,24,26H,2-5,7-8,10-11,14-15H2,1H3,(H,27,28)/b9-6+,13-12+/t16?,17?,18-,19-,20-,22-/m1/s1
InChIKeySZFCGCGRUXEMDD-CPKYLYSLSA-N
MW392.54 g/mol
LogP3.89
Rot. Bonds11

About (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid

(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid (PubChem CID 22803311) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid.

Molecular Properties

Compound Name(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid
PubChem CID22803311
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid
SMILESCCCC1CCC([C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCC/C=C/C(=O)O)C1
InChIInChI=1S/C23H36O5/c1-2-7-16-10-11-17(14-16)20(24)13-12-19-18(21(25)15-22(19)26)8-5-3-4-6-9-23(27)28/h6,9,12-13,16-20,22,24,26H,2-5,7-8,10-11,14-15H2,1H3,(H,27,28)/b9-6+,13-12+/t16?,17?,18-,19-,20-,22-/m1/s1
InChIKeySZFCGCGRUXEMDD-CPKYLYSLSA-N
XLogP3.89
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid?
The IUPAC name of (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid (CID 22803311) is (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid.
What is the SMILES notation for (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid?
The canonical SMILES for (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid is CCCC1CCC([C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCC/C=C/C(=O)O)C1.
What is the InChIKey of (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid?
The InChIKey is SZFCGCGRUXEMDD-CPKYLYSLSA-N. The full InChI is InChI=1S/C23H36O5/c1-2-7-16-10-11-17(14-16)20(24)13-12-19-18(21(25)15-22(19)26)8-5-3-4-6-9-23(27)28/h6,9,12-13,16-20,22,24,26H,2-5,7-8,10-11,14-15H2,1H3,(H,27,28)/b9-6+,13-12+/t16?,17?,18-,19-,20-,22-/m1/s1.
What are the key properties of (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid?
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid has a molecular weight of 392.54 g/mol, XLogP of 3.89, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid is sourced from PubChem (CID 22803311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).