ethyl (E)-5-[4-(3-fluoro-4-hydroxyphenyl)-1-(hydroxymethyl)-3-oxabicyclo[3.3.1]non-6-en-6-yl]pent-2-enoate

C22H27FO5 — CID 156644400

IUPACethyl (E)-5-[4-(3-fluoro-4-hydroxyphenyl)-1-(hydroxymethyl)-3-oxabicyclo[3.3.1]non-6-en-6-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/CCC1=CCC2(CO)COC(c3ccc(O)c(F)c3)C1C2
InChIInChI=1S/C22H27FO5/c1-2-27-20(26)6-4-3-5-15-9-10-22(13-24)12-17(15)21(28-14-22)16-7-8-19(25)18(23)11-16/h4,6-9,11,17,21,24-25H,2-3,5,10,12-14H2,1H3/b6-4+
InChIKeyMKQKZQIKALOJBT-GQCTYLIASA-N
MW390.45 g/mol
LogP3.82
Rot. Bonds7

About ethyl (E)-5-[4-(3-fluoro-4-hydroxyphenyl)-1-(hydroxymethyl)-3-oxabicyclo[3.3.1]non-6-en-6-yl]pent-2-enoate

ethyl (E)-5-[4-(3-fluoro-4-hydroxyphenyl)-1-(hydroxymethyl)-3-oxabicyclo[3.3.1]non-6-en-6-yl]pent-2-enoate (PubChem CID 156644400) has the molecular formula C22H27FO5 and a molecular weight of 390.45 g/mol. Its IUPAC name is ethyl (E)-5-[4-(3-fluoro-4-hydroxyphenyl)-1-(hydroxymethyl)-3-oxabicyclo[3.3.1]non-6-en-6-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-[4-(3-fluoro-4-hydroxyphenyl)-1-(hydroxymethyl)-3-oxabicyclo[3.3.1]non-6-en-6-yl]pent-2-enoate
PubChem CID156644400
Molecular FormulaC22H27FO5
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Nameethyl (E)-5-[4-(3-fluoro-4-hydroxyphenyl)-1-(hydroxymethyl)-3-oxabicyclo[3.3.1]non-6-en-6-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/CCC1=CCC2(CO)COC(c3ccc(O)c(F)c3)C1C2
InChIInChI=1S/C22H27FO5/c1-2-27-20(26)6-4-3-5-15-9-10-22(13-24)12-17(15)21(28-14-22)16-7-8-19(25)18(23)11-16/h4,6-9,11,17,21,24-25H,2-3,5,10,12-14H2,1H3/b6-4+
InChIKeyMKQKZQIKALOJBT-GQCTYLIASA-N
XLogP3.82
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-5-[4-(3-fluoro-4-hydroxyphenyl)-1-(hydroxymethyl)-3-oxabicyclo[3.3.1]non-6-en-6-yl]pent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (Z)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347535
ethyl (E)-3-(2,2-diphenylcyclopropyl)prop-2-enoate
CID 14347536
ethyl (E)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347534
ethyl (E)-5-(3-methylphenyl)pent-2-enoate
CID 140750372
ethyl (Z)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 90656941
ethyl (E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 23919060
ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate
CID 76832046
ethyl (E)-9-phenylnon-2-enoate
CID 10753852
ethyl (E)-4-(2-fluorophenyl)but-2-enoate
CID 67059339
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
ethyl (E)-5-(4-hydroxy-3-methyl-2-phenyloxet-2-yl)pent-2-enoate
CID 101194191
ethyl (E)-3-[4-(3,4,5-trifluorophenyl)cyclohexyl]prop-2-enoate
CID 86708829

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-[4-(3-fluoro-4-hydroxyphenyl)-1-(hydroxymethyl)-3-oxabicyclo[3.3.1]non-6-en-6-yl]pent-2-enoate?
The IUPAC name of ethyl (E)-5-[4-(3-fluoro-4-hydroxyphenyl)-1-(hydroxymethyl)-3-oxabicyclo[3.3.1]non-6-en-6-yl]pent-2-enoate (CID 156644400) is ethyl (E)-5-[4-(3-fluoro-4-hydroxyphenyl)-1-(hydroxymethyl)-3-oxabicyclo[3.3.1]non-6-en-6-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E)-5-[4-(3-fluoro-4-hydroxyphenyl)-1-(hydroxymethyl)-3-oxabicyclo[3.3.1]non-6-en-6-yl]pent-2-enoate?
The canonical SMILES for ethyl (E)-5-[4-(3-fluoro-4-hydroxyphenyl)-1-(hydroxymethyl)-3-oxabicyclo[3.3.1]non-6-en-6-yl]pent-2-enoate is CCOC(=O)/C=C/CCC1=CCC2(CO)COC(c3ccc(O)c(F)c3)C1C2.
What is the InChIKey of ethyl (E)-5-[4-(3-fluoro-4-hydroxyphenyl)-1-(hydroxymethyl)-3-oxabicyclo[3.3.1]non-6-en-6-yl]pent-2-enoate?
The InChIKey is MKQKZQIKALOJBT-GQCTYLIASA-N. The full InChI is InChI=1S/C22H27FO5/c1-2-27-20(26)6-4-3-5-15-9-10-22(13-24)12-17(15)21(28-14-22)16-7-8-19(25)18(23)11-16/h4,6-9,11,17,21,24-25H,2-3,5,10,12-14H2,1H3/b6-4+.
What are the key properties of ethyl (E)-5-[4-(3-fluoro-4-hydroxyphenyl)-1-(hydroxymethyl)-3-oxabicyclo[3.3.1]non-6-en-6-yl]pent-2-enoate?
ethyl (E)-5-[4-(3-fluoro-4-hydroxyphenyl)-1-(hydroxymethyl)-3-oxabicyclo[3.3.1]non-6-en-6-yl]pent-2-enoate has a molecular weight of 390.45 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-[4-(3-fluoro-4-hydroxyphenyl)-1-(hydroxymethyl)-3-oxabicyclo[3.3.1]non-6-en-6-yl]pent-2-enoate is sourced from PubChem (CID 156644400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).