ethyl (1S,5S)-1-ethyl-3-hydroxy-4-methyl-2-oxo-5-phenylcyclopent-3-ene-1-carboxylate

C17H20O4 — CID 102487168

IUPACethyl (1S,5S)-1-ethyl-3-hydroxy-4-methyl-2-oxo-5-phenylcyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(CC)C(=O)C(O)=C(C)[C@@H]1c1ccccc1
InChIInChI=1S/C17H20O4/c1-4-17(16(20)21-5-2)13(11(3)14(18)15(17)19)12-9-7-6-8-10-12/h6-10,13,18H,4-5H2,1-3H3/t13-,17+/m1/s1
InChIKeyQCKUAWKFZDPQDP-DYVFJYSZSA-N
MW288.34 g/mol
LogP3.14
Rot. Bonds4

About ethyl (1S,5S)-1-ethyl-3-hydroxy-4-methyl-2-oxo-5-phenylcyclopent-3-ene-1-carboxylate

ethyl (1S,5S)-1-ethyl-3-hydroxy-4-methyl-2-oxo-5-phenylcyclopent-3-ene-1-carboxylate (PubChem CID 102487168) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is ethyl (1S,5S)-1-ethyl-3-hydroxy-4-methyl-2-oxo-5-phenylcyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5S)-1-ethyl-3-hydroxy-4-methyl-2-oxo-5-phenylcyclopent-3-ene-1-carboxylate
PubChem CID102487168
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Nameethyl (1S,5S)-1-ethyl-3-hydroxy-4-methyl-2-oxo-5-phenylcyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(CC)C(=O)C(O)=C(C)[C@@H]1c1ccccc1
InChIInChI=1S/C17H20O4/c1-4-17(16(20)21-5-2)13(11(3)14(18)15(17)19)12-9-7-6-8-10-12/h6-10,13,18H,4-5H2,1-3H3/t13-,17+/m1/s1
InChIKeyQCKUAWKFZDPQDP-DYVFJYSZSA-N
XLogP3.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5S)-1-ethyl-3-hydroxy-4-methyl-2-oxo-5-phenylcyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,5S)-1-ethyl-3-hydroxy-4-methyl-2-oxo-5-phenylcyclopent-3-ene-1-carboxylate (CID 102487168) is ethyl (1S,5S)-1-ethyl-3-hydroxy-4-methyl-2-oxo-5-phenylcyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,5S)-1-ethyl-3-hydroxy-4-methyl-2-oxo-5-phenylcyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,5S)-1-ethyl-3-hydroxy-4-methyl-2-oxo-5-phenylcyclopent-3-ene-1-carboxylate is CCOC(=O)[C@]1(CC)C(=O)C(O)=C(C)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (1S,5S)-1-ethyl-3-hydroxy-4-methyl-2-oxo-5-phenylcyclopent-3-ene-1-carboxylate?
The InChIKey is QCKUAWKFZDPQDP-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H20O4/c1-4-17(16(20)21-5-2)13(11(3)14(18)15(17)19)12-9-7-6-8-10-12/h6-10,13,18H,4-5H2,1-3H3/t13-,17+/m1/s1.
What are the key properties of ethyl (1S,5S)-1-ethyl-3-hydroxy-4-methyl-2-oxo-5-phenylcyclopent-3-ene-1-carboxylate?
ethyl (1S,5S)-1-ethyl-3-hydroxy-4-methyl-2-oxo-5-phenylcyclopent-3-ene-1-carboxylate has a molecular weight of 288.34 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5S)-1-ethyl-3-hydroxy-4-methyl-2-oxo-5-phenylcyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 102487168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).