[6-(2,2,2-trifluoroacetyl)oxy-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

C24H18F6O4 — CID 10791022

IUPAC[6-(2,2,2-trifluoroacetyl)oxy-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(OC12C3C4C5C6C3C3C7C6C6C5C5C4C1C1C(C32)C7C6(OC(=O)C(F)(F)F)C51)C(F)(F)F
InChIInChI=1S/C24H18F6O4/c25-23(26,27)19(31)33-21-13-3-1-2-5(13)9-10-6(2)14-4(1)8-7(3)15(21)11-12(17(9)21)18(10)22(14,16(8)11)34-20(32)24(28,29)30/h1-18H
InChIKeyJEIVMMCBVMEDSO-UHFFFAOYSA-N
MW484.39 g/mol
LogP2.92
Rot. Bonds2

About [6-(2,2,2-trifluoroacetyl)oxy-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

[6-(2,2,2-trifluoroacetyl)oxy-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 10791022) has the molecular formula C24H18F6O4 and a molecular weight of 484.39 g/mol. Its IUPAC name is [6-(2,2,2-trifluoroacetyl)oxy-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[6-(2,2,2-trifluoroacetyl)oxy-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 CID10791022
Molecular FormulaC24H18F6O4
Molecular Weight484.39 g/mol
Exact Mass484.11
IUPAC Name[6-(2,2,2-trifluoroacetyl)oxy-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(OC12C3C4C5C6C3C3C7C6C6C5C5C4C1C1C(C32)C7C6(OC(=O)C(F)(F)F)C51)C(F)(F)F
InChIInChI=1S/C24H18F6O4/c25-23(26,27)19(31)33-21-13-3-1-2-5(13)9-10-6(2)14-4(1)8-7(3)15(21)11-12(17(9)21)18(10)22(14,16(8)11)34-20(32)24(28,29)30/h1-18H
InChIKeyJEIVMMCBVMEDSO-UHFFFAOYSA-N
XLogP2.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [6-(2,2,2-trifluoroacetyl)oxy-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 [6-(2,2,2-trifluoroacetyl)oxy-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 [6-(2,2,2-trifluoroacetyl)oxy-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 10791022) is [6-(2,2,2-trifluoroacetyl)oxy-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 [6-(2,2,2-trifluoroacetyl)oxy-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 [6-(2,2,2-trifluoroacetyl)oxy-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(OC12C3C4C5C6C3C3C7C6C6C5C5C4C1C1C(C32)C7C6(OC(=O)C(F)(F)F)C51)C(F)(F)F.
What is the InChIKey of [6-(2,2,2-trifluoroacetyl)oxy-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 JEIVMMCBVMEDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6O4/c25-23(26,27)19(31)33-21-13-3-1-2-5(13)9-10-6(2)14-4(1)8-7(3)15(21)11-12(17(9)21)18(10)22(14,16(8)11)34-20(32)24(28,29)30/h1-18H.
What are the key properties of [6-(2,2,2-trifluoroacetyl)oxy-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?
[6-(2,2,2-trifluoroacetyl)oxy-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 484.39 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,2,2-trifluoroacetyl)oxy-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 10791022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).