ethyl (E,4S,5S,8E)-4-hydroxy-5-methyl-7-oxo-8-[1-(1-phenylethyl)pyrrolidin-2-ylidene]oct-2-enoate

C23H31NO4 — CID 71559704

IUPACethyl (E,4S,5S,8E)-4-hydroxy-5-methyl-7-oxo-8-[1-(1-phenylethyl)pyrrolidin-2-ylidene]oct-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](O)[C@@H](C)CC(=O)/C=C1\CCCN1C(C)c1ccccc1
InChIInChI=1S/C23H31NO4/c1-4-28-23(27)13-12-22(26)17(2)15-21(25)16-20-11-8-14-24(20)18(3)19-9-6-5-7-10-19/h5-7,9-10,12-13,16-18,22,26H,4,8,11,14-15H2,1-3H3/b13-12+,20-16+/t17-,18?,22+/m0/s1
InChIKeyZKWJXWOGUMIQSJ-ZTNWDWMBSA-N
MW385.50 g/mol
LogP3.80
Rot. Bonds9

About ethyl (E,4S,5S,8E)-4-hydroxy-5-methyl-7-oxo-8-[1-(1-phenylethyl)pyrrolidin-2-ylidene]oct-2-enoate

ethyl (E,4S,5S,8E)-4-hydroxy-5-methyl-7-oxo-8-[1-(1-phenylethyl)pyrrolidin-2-ylidene]oct-2-enoate (PubChem CID 71559704) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is ethyl (E,4S,5S,8E)-4-hydroxy-5-methyl-7-oxo-8-[1-(1-phenylethyl)pyrrolidin-2-ylidene]oct-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,5S,8E)-4-hydroxy-5-methyl-7-oxo-8-[1-(1-phenylethyl)pyrrolidin-2-ylidene]oct-2-enoate
PubChem CID71559704
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Nameethyl (E,4S,5S,8E)-4-hydroxy-5-methyl-7-oxo-8-[1-(1-phenylethyl)pyrrolidin-2-ylidene]oct-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](O)[C@@H](C)CC(=O)/C=C1\CCCN1C(C)c1ccccc1
InChIInChI=1S/C23H31NO4/c1-4-28-23(27)13-12-22(26)17(2)15-21(25)16-20-11-8-14-24(20)18(3)19-9-6-5-7-10-19/h5-7,9-10,12-13,16-18,22,26H,4,8,11,14-15H2,1-3H3/b13-12+,20-16+/t17-,18?,22+/m0/s1
InChIKeyZKWJXWOGUMIQSJ-ZTNWDWMBSA-N
XLogP3.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,5S,8E)-4-hydroxy-5-methyl-7-oxo-8-[1-(1-phenylethyl)pyrrolidin-2-ylidene]oct-2-enoate?
The IUPAC name of ethyl (E,4S,5S,8E)-4-hydroxy-5-methyl-7-oxo-8-[1-(1-phenylethyl)pyrrolidin-2-ylidene]oct-2-enoate (CID 71559704) is ethyl (E,4S,5S,8E)-4-hydroxy-5-methyl-7-oxo-8-[1-(1-phenylethyl)pyrrolidin-2-ylidene]oct-2-enoate.
What is the SMILES notation for ethyl (E,4S,5S,8E)-4-hydroxy-5-methyl-7-oxo-8-[1-(1-phenylethyl)pyrrolidin-2-ylidene]oct-2-enoate?
The canonical SMILES for ethyl (E,4S,5S,8E)-4-hydroxy-5-methyl-7-oxo-8-[1-(1-phenylethyl)pyrrolidin-2-ylidene]oct-2-enoate is CCOC(=O)/C=C/[C@@H](O)[C@@H](C)CC(=O)/C=C1\CCCN1C(C)c1ccccc1.
What is the InChIKey of ethyl (E,4S,5S,8E)-4-hydroxy-5-methyl-7-oxo-8-[1-(1-phenylethyl)pyrrolidin-2-ylidene]oct-2-enoate?
The InChIKey is ZKWJXWOGUMIQSJ-ZTNWDWMBSA-N. The full InChI is InChI=1S/C23H31NO4/c1-4-28-23(27)13-12-22(26)17(2)15-21(25)16-20-11-8-14-24(20)18(3)19-9-6-5-7-10-19/h5-7,9-10,12-13,16-18,22,26H,4,8,11,14-15H2,1-3H3/b13-12+,20-16+/t17-,18?,22+/m0/s1.
What are the key properties of ethyl (E,4S,5S,8E)-4-hydroxy-5-methyl-7-oxo-8-[1-(1-phenylethyl)pyrrolidin-2-ylidene]oct-2-enoate?
ethyl (E,4S,5S,8E)-4-hydroxy-5-methyl-7-oxo-8-[1-(1-phenylethyl)pyrrolidin-2-ylidene]oct-2-enoate has a molecular weight of 385.50 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,5S,8E)-4-hydroxy-5-methyl-7-oxo-8-[1-(1-phenylethyl)pyrrolidin-2-ylidene]oct-2-enoate is sourced from PubChem (CID 71559704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).