4-[(2R,3R)-3-[(E)-[(2R,3R)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentylidene]methyl]oxiran-2-yl]butanoic acid

C20H30O5 — CID 73355610

IUPAC4-[(2R,3R)-3-[(E)-[(2R,3R)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentylidene]methyl]oxiran-2-yl]butanoic acid
SMILESCCCCC/C=C\C[C@@H]1/C(=C\[C@H]2O[C@@H]2CCCC(=O)O)C(=O)C[C@H]1O
InChIInChI=1S/C20H30O5/c1-2-3-4-5-6-7-9-14-15(17(22)13-16(14)21)12-19-18(25-19)10-8-11-20(23)24/h6-7,12,14,16,18-19,21H,2-5,8-11,13H2,1H3,(H,23,24)/b7-6-,15-12+/t14-,16-,18-,19-/m1/s1
InChIKeyHHCKGRLRYHXQJS-QRKAMBPMSA-N
MW350.46 g/mol
LogP3.41
Rot. Bonds11

About 4-[(2R,3R)-3-[(E)-[(2R,3R)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentylidene]methyl]oxiran-2-yl]butanoic acid

4-[(2R,3R)-3-[(E)-[(2R,3R)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentylidene]methyl]oxiran-2-yl]butanoic acid (PubChem CID 73355610) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-[(2R,3R)-3-[(E)-[(2R,3R)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentylidene]methyl]oxiran-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2R,3R)-3-[(E)-[(2R,3R)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentylidene]methyl]oxiran-2-yl]butanoic acid
PubChem CID73355610
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name4-[(2R,3R)-3-[(E)-[(2R,3R)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentylidene]methyl]oxiran-2-yl]butanoic acid
SMILESCCCCC/C=C\C[C@@H]1/C(=C\[C@H]2O[C@@H]2CCCC(=O)O)C(=O)C[C@H]1O
InChIInChI=1S/C20H30O5/c1-2-3-4-5-6-7-9-14-15(17(22)13-16(14)21)12-19-18(25-19)10-8-11-20(23)24/h6-7,12,14,16,18-19,21H,2-5,8-11,13H2,1H3,(H,23,24)/b7-6-,15-12+/t14-,16-,18-,19-/m1/s1
InChIKeyHHCKGRLRYHXQJS-QRKAMBPMSA-N
XLogP3.41
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.41
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R)-3-[(E)-[(2R,3R)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentylidene]methyl]oxiran-2-yl]butanoic acid?
The IUPAC name of 4-[(2R,3R)-3-[(E)-[(2R,3R)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentylidene]methyl]oxiran-2-yl]butanoic acid (CID 73355610) is 4-[(2R,3R)-3-[(E)-[(2R,3R)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentylidene]methyl]oxiran-2-yl]butanoic acid.
What is the SMILES notation for 4-[(2R,3R)-3-[(E)-[(2R,3R)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentylidene]methyl]oxiran-2-yl]butanoic acid?
The canonical SMILES for 4-[(2R,3R)-3-[(E)-[(2R,3R)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentylidene]methyl]oxiran-2-yl]butanoic acid is CCCCC/C=C\C[C@@H]1/C(=C\[C@H]2O[C@@H]2CCCC(=O)O)C(=O)C[C@H]1O.
What is the InChIKey of 4-[(2R,3R)-3-[(E)-[(2R,3R)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentylidene]methyl]oxiran-2-yl]butanoic acid?
The InChIKey is HHCKGRLRYHXQJS-QRKAMBPMSA-N. The full InChI is InChI=1S/C20H30O5/c1-2-3-4-5-6-7-9-14-15(17(22)13-16(14)21)12-19-18(25-19)10-8-11-20(23)24/h6-7,12,14,16,18-19,21H,2-5,8-11,13H2,1H3,(H,23,24)/b7-6-,15-12+/t14-,16-,18-,19-/m1/s1.
What are the key properties of 4-[(2R,3R)-3-[(E)-[(2R,3R)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentylidene]methyl]oxiran-2-yl]butanoic acid?
4-[(2R,3R)-3-[(E)-[(2R,3R)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentylidene]methyl]oxiran-2-yl]butanoic acid has a molecular weight of 350.46 g/mol, XLogP of 3.41, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R)-3-[(E)-[(2R,3R)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentylidene]methyl]oxiran-2-yl]butanoic acid is sourced from PubChem (CID 73355610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).