(1R,5S)-3-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-(ethoxymethyl)-4-hydroxy-8-oxabicyclo[3.2.1]oct-3-en-2-one

C24H24ClFO4 — CID 58515665

IUPAC(1R,5S)-3-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-(ethoxymethyl)-4-hydroxy-8-oxabicyclo[3.2.1]oct-3-en-2-one
SMILESCCOC[C@]12CC[C@@H](O1)C(=O)C(c1cc(-c3ccc(Cl)c(F)c3)ccc1CC)=C2O
InChIInChI=1S/C24H24ClFO4/c1-3-14-5-6-15(16-7-8-18(25)19(26)12-16)11-17(14)21-22(27)20-9-10-24(30-20,23(21)28)13-29-4-2/h5-8,11-12,20,28H,3-4,9-10,13H2,1-2H3/t20-,24+/m1/s1
InChIKeyVXZXPUATUNWGGZ-YKSBVNFPSA-N
MW430.90 g/mol
LogP5.51
Rot. Bonds6

About (1R,5S)-3-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-(ethoxymethyl)-4-hydroxy-8-oxabicyclo[3.2.1]oct-3-en-2-one

(1R,5S)-3-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-(ethoxymethyl)-4-hydroxy-8-oxabicyclo[3.2.1]oct-3-en-2-one (PubChem CID 58515665) has the molecular formula C24H24ClFO4 and a molecular weight of 430.90 g/mol. Its IUPAC name is (1R,5S)-3-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-(ethoxymethyl)-4-hydroxy-8-oxabicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5S)-3-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-(ethoxymethyl)-4-hydroxy-8-oxabicyclo[3.2.1]oct-3-en-2-one
PubChem CID58515665
Molecular FormulaC24H24ClFO4
Molecular Weight430.90 g/mol
Exact Mass430.13
IUPAC Name(1R,5S)-3-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-(ethoxymethyl)-4-hydroxy-8-oxabicyclo[3.2.1]oct-3-en-2-one
SMILESCCOC[C@]12CC[C@@H](O1)C(=O)C(c1cc(-c3ccc(Cl)c(F)c3)ccc1CC)=C2O
InChIInChI=1S/C24H24ClFO4/c1-3-14-5-6-15(16-7-8-18(25)19(26)12-16)11-17(14)21-22(27)20-9-10-24(30-20,23(21)28)13-29-4-2/h5-8,11-12,20,28H,3-4,9-10,13H2,1-2H3/t20-,24+/m1/s1
InChIKeyVXZXPUATUNWGGZ-YKSBVNFPSA-N
XLogP5.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.90
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-3-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-(ethoxymethyl)-4-hydroxy-8-oxabicyclo[3.2.1]oct-3-en-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-(ethoxymethyl)-4-hydroxy-8-oxabicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5S)-3-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-(ethoxymethyl)-4-hydroxy-8-oxabicyclo[3.2.1]oct-3-en-2-one (CID 58515665) is (1R,5S)-3-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-(ethoxymethyl)-4-hydroxy-8-oxabicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5S)-3-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-(ethoxymethyl)-4-hydroxy-8-oxabicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5S)-3-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-(ethoxymethyl)-4-hydroxy-8-oxabicyclo[3.2.1]oct-3-en-2-one is CCOC[C@]12CC[C@@H](O1)C(=O)C(c1cc(-c3ccc(Cl)c(F)c3)ccc1CC)=C2O.
What is the InChIKey of (1R,5S)-3-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-(ethoxymethyl)-4-hydroxy-8-oxabicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is VXZXPUATUNWGGZ-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H24ClFO4/c1-3-14-5-6-15(16-7-8-18(25)19(26)12-16)11-17(14)21-22(27)20-9-10-24(30-20,23(21)28)13-29-4-2/h5-8,11-12,20,28H,3-4,9-10,13H2,1-2H3/t20-,24+/m1/s1.
What are the key properties of (1R,5S)-3-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-(ethoxymethyl)-4-hydroxy-8-oxabicyclo[3.2.1]oct-3-en-2-one?
(1R,5S)-3-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-(ethoxymethyl)-4-hydroxy-8-oxabicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 430.90 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-(ethoxymethyl)-4-hydroxy-8-oxabicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 58515665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).