[5,17-bis[(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

C26H17F9O6 — CID 10579396

IUPAC[5,17-bis[(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(OC12C3C4C5C6C7C4C4C3C3C1C1C(C6C6C7C4(OC(=O)C(F)(F)F)C3C16OC(=O)C(F)(F)F)C52)C(F)(F)F
InChIInChI=1S/C26H17F9O6/c27-24(28,29)18(36)39-21-10-2-1-3-6-5(2)11(21)8-9-16(21)15-7(10)4(1)14-13(3)22(12(6)8,40-19(37)25(30,31)32)17(9)23(14,15)41-20(38)26(33,34)35/h1-17H
InChIKeyQTNMKYZHPKVMMZ-UHFFFAOYSA-N
MW596.40 g/mol
LogP3.14
Rot. Bonds3

About [5,17-bis[(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

[5,17-bis[(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 10579396) has the molecular formula C26H17F9O6 and a molecular weight of 596.40 g/mol. Its IUPAC name is [5,17-bis[(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[5,17-bis[(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 CID10579396
Molecular FormulaC26H17F9O6
Molecular Weight596.40 g/mol
Exact Mass596.09
IUPAC Name[5,17-bis[(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(OC12C3C4C5C6C7C4C4C3C3C1C1C(C6C6C7C4(OC(=O)C(F)(F)F)C3C16OC(=O)C(F)(F)F)C52)C(F)(F)F
InChIInChI=1S/C26H17F9O6/c27-24(28,29)18(36)39-21-10-2-1-3-6-5(2)11(21)8-9-16(21)15-7(10)4(1)14-13(3)22(12(6)8,40-19(37)25(30,31)32)17(9)23(14,15)41-20(38)26(33,34)35/h1-17H
InChIKeyQTNMKYZHPKVMMZ-UHFFFAOYSA-N
XLogP3.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [5,17-bis[(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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Related Compounds

[3,14,16-Tris[(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 10604824
[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
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 14265369
[5,14,17-Tris[(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 10771048
[(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
[(3S,4R,5S,7S,8S,9S,10R,12S,13R,14R,18R,19R)-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 125036366
[(3R,4S,5S,7S,8R,9R,10S,12S,13R,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 125036367
[(3R,4S,5S,7S,8R,9R,10S,12R,13R,14R,18S,19R)-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 125036368

Frequently Asked Questions

What is the IUPAC name of [5,17-bis[(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 [5,17-bis[(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 10579396) is [5,17-bis[(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 [5,17-bis[(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 [5,17-bis[(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(OC12C3C4C5C6C7C4C4C3C3C1C1C(C6C6C7C4(OC(=O)C(F)(F)F)C3C16OC(=O)C(F)(F)F)C52)C(F)(F)F.
What is the InChIKey of [5,17-bis[(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 QTNMKYZHPKVMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F9O6/c27-24(28,29)18(36)39-21-10-2-1-3-6-5(2)11(21)8-9-16(21)15-7(10)4(1)14-13(3)22(12(6)8,40-19(37)25(30,31)32)17(9)23(14,15)41-20(38)26(33,34)35/h1-17H.
What are the key properties of [5,17-bis[(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?
[5,17-bis[(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 596.40 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5,17-bis[(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 10579396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).