[(3S,4R,5S,7R,8R,9S,10R,12R,13S,14R,18S,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] 2,2,2-trifluoroacetate

C22H19F3O2 — CID 125036365

IUPAC[(3S,4R,5S,7R,8R,9S,10R,12R,13S,14R,18S,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] 2,2,2-trifluoroacetate
SMILESO=C(OC12C3[C@@H]4[C@@H]5C6C7C8[C@@H]9[C@@H]6[C@@H]4C1[C@@H]9[C@@H]1C2[C@H]2[C@@H](C7[C@@H]5[C@@H]32)[C@H]81)C(F)(F)F
InChIInChI=1S/C22H19F3O2/c23-22(24,25)20(26)27-21-17-11-5-2-1-3-7(5)13(17)15-9(3)10-4(1)8-6(2)12(11)18(21)14(8)16(10)19(15)21/h1-19H/t1?,2?,3?,4?,5-,6-,7-,8+,9+,10+,11-,12+,13+,14+,15-,16-,17?,18?,19?,21?/m0/s1
InChIKeyVWEHEQAELOIJAO-KKLCFUKASA-N
MW372.39 g/mol
LogP2.69
Rot. Bonds1

About [(3S,4R,5S,7R,8R,9S,10R,12R,13S,14R,18S,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] 2,2,2-trifluoroacetate

[(3S,4R,5S,7R,8R,9S,10R,12R,13S,14R,18S,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] 2,2,2-trifluoroacetate (PubChem CID 125036365) has the molecular formula C22H19F3O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is [(3S,4R,5S,7R,8R,9S,10R,12R,13S,14R,18S,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3S,4R,5S,7R,8R,9S,10R,12R,13S,14R,18S,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] 2,2,2-trifluoroacetate
PubChem CID125036365
Molecular FormulaC22H19F3O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name[(3S,4R,5S,7R,8R,9S,10R,12R,13S,14R,18S,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] 2,2,2-trifluoroacetate
SMILESO=C(OC12C3[C@@H]4[C@@H]5C6C7C8[C@@H]9[C@@H]6[C@@H]4C1[C@@H]9[C@@H]1C2[C@H]2[C@@H](C7[C@@H]5[C@@H]32)[C@H]81)C(F)(F)F
InChIInChI=1S/C22H19F3O2/c23-22(24,25)20(26)27-21-17-11-5-2-1-3-7(5)13(17)15-9(3)10-4(1)8-6(2)12(11)18(21)14(8)16(10)19(15)21/h1-19H/t1?,2?,3?,4?,5-,6-,7-,8+,9+,10+,11-,12+,13+,14+,15-,16-,17?,18?,19?,21?/m0/s1
InChIKeyVWEHEQAELOIJAO-KKLCFUKASA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(3S,4R,5S,7R,8R,9S,10R,12R,13S,14R,18S,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S,7R,8R,9S,10R,12R,13S,14R,18S,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3S,4R,5S,7R,8R,9S,10R,12R,13S,14R,18S,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] 2,2,2-trifluoroacetate (CID 125036365) is [(3S,4R,5S,7R,8R,9S,10R,12R,13S,14R,18S,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3S,4R,5S,7R,8R,9S,10R,12R,13S,14R,18S,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3S,4R,5S,7R,8R,9S,10R,12R,13S,14R,18S,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] 2,2,2-trifluoroacetate is O=C(OC12C3[C@@H]4[C@@H]5C6C7C8[C@@H]9[C@@H]6[C@@H]4C1[C@@H]9[C@@H]1C2[C@H]2[C@@H](C7[C@@H]5[C@@H]32)[C@H]81)C(F)(F)F.
What is the InChIKey of [(3S,4R,5S,7R,8R,9S,10R,12R,13S,14R,18S,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] 2,2,2-trifluoroacetate?
The InChIKey is VWEHEQAELOIJAO-KKLCFUKASA-N. The full InChI is InChI=1S/C22H19F3O2/c23-22(24,25)20(26)27-21-17-11-5-2-1-3-7(5)13(17)15-9(3)10-4(1)8-6(2)12(11)18(21)14(8)16(10)19(15)21/h1-19H/t1?,2?,3?,4?,5-,6-,7-,8+,9+,10+,11-,12+,13+,14+,15-,16-,17?,18?,19?,21?/m0/s1.
What are the key properties of [(3S,4R,5S,7R,8R,9S,10R,12R,13S,14R,18S,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] 2,2,2-trifluoroacetate?
[(3S,4R,5S,7R,8R,9S,10R,12R,13S,14R,18S,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] 2,2,2-trifluoroacetate has a molecular weight of 372.39 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S,7R,8R,9S,10R,12R,13S,14R,18S,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 125036365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).