(4E)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-(2,2,2-trifluoroethoxy)-7-bicyclo[4.2.0]octanylidene]butanoic acid

C23H31F3O5 — CID 22837611

IUPAC(4E)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-(2,2,2-trifluoroethoxy)-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESO=C(O)CC/C=C1\C[C@H]2[C@H](C#CC(O)C3CCCCC3)[C@@H](O)CC[C@@]12OCC(F)(F)F
InChIInChI=1S/C23H31F3O5/c24-23(25,26)14-31-22-12-11-20(28)17(9-10-19(27)15-5-2-1-3-6-15)18(22)13-16(22)7-4-8-21(29)30/h7,15,17-20,27-28H,1-6,8,11-14H2,(H,29,30)/b16-7+/t17-,18-,19?,20-,22+/m0/s1
InChIKeyWRVKVRHPXIEJHX-YLRCANEMSA-N
MW444.49 g/mol
LogP3.83
Rot. Bonds6

About (4E)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-(2,2,2-trifluoroethoxy)-7-bicyclo[4.2.0]octanylidene]butanoic acid

(4E)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-(2,2,2-trifluoroethoxy)-7-bicyclo[4.2.0]octanylidene]butanoic acid (PubChem CID 22837611) has the molecular formula C23H31F3O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is (4E)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-(2,2,2-trifluoroethoxy)-7-bicyclo[4.2.0]octanylidene]butanoic acid.

Molecular Properties

Compound Name(4E)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-(2,2,2-trifluoroethoxy)-7-bicyclo[4.2.0]octanylidene]butanoic acid
PubChem CID22837611
Molecular FormulaC23H31F3O5
Molecular Weight444.49 g/mol
Exact Mass444.21
IUPAC Name(4E)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-(2,2,2-trifluoroethoxy)-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESO=C(O)CC/C=C1\C[C@H]2[C@H](C#CC(O)C3CCCCC3)[C@@H](O)CC[C@@]12OCC(F)(F)F
InChIInChI=1S/C23H31F3O5/c24-23(25,26)14-31-22-12-11-20(28)17(9-10-19(27)15-5-2-1-3-6-15)18(22)13-16(22)7-4-8-21(29)30/h7,15,17-20,27-28H,1-6,8,11-14H2,(H,29,30)/b16-7+/t17-,18-,19?,20-,22+/m0/s1
InChIKeyWRVKVRHPXIEJHX-YLRCANEMSA-N
XLogP3.83
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-(2,2,2-trifluoroethoxy)-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The IUPAC name of (4E)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-(2,2,2-trifluoroethoxy)-7-bicyclo[4.2.0]octanylidene]butanoic acid (CID 22837611) is (4E)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-(2,2,2-trifluoroethoxy)-7-bicyclo[4.2.0]octanylidene]butanoic acid.
What is the SMILES notation for (4E)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-(2,2,2-trifluoroethoxy)-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The canonical SMILES for (4E)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-(2,2,2-trifluoroethoxy)-7-bicyclo[4.2.0]octanylidene]butanoic acid is O=C(O)CC/C=C1\C[C@H]2[C@H](C#CC(O)C3CCCCC3)[C@@H](O)CC[C@@]12OCC(F)(F)F.
What is the InChIKey of (4E)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-(2,2,2-trifluoroethoxy)-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The InChIKey is WRVKVRHPXIEJHX-YLRCANEMSA-N. The full InChI is InChI=1S/C23H31F3O5/c24-23(25,26)14-31-22-12-11-20(28)17(9-10-19(27)15-5-2-1-3-6-15)18(22)13-16(22)7-4-8-21(29)30/h7,15,17-20,27-28H,1-6,8,11-14H2,(H,29,30)/b16-7+/t17-,18-,19?,20-,22+/m0/s1.
What are the key properties of (4E)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-(2,2,2-trifluoroethoxy)-7-bicyclo[4.2.0]octanylidene]butanoic acid?
(4E)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-(2,2,2-trifluoroethoxy)-7-bicyclo[4.2.0]octanylidene]butanoic acid has a molecular weight of 444.49 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-(2,2,2-trifluoroethoxy)-7-bicyclo[4.2.0]octanylidene]butanoic acid is sourced from PubChem (CID 22837611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).