[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

C28H16F12O8 — CID 10771048

IUPAC[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
SMILESO=C(OC12C3C4C5C6C3C3C1C1C7C2C4C2(OC(=O)C(F)(F)F)C5C4C6C3(OC(=O)C(F)(F)F)C1C4(OC(=O)C(F)(F)F)C72)C(F)(F)F
InChIInChI=1S/C28H16F12O8/c29-25(30,31)17(41)45-21-7-3-1-2-4(7)11-13(21)6-5-12(21)10(3)22(46-18(42)26(32,33)34)8(1)14-9(2)23(11,47-19(43)27(35,36)37)16(6)24(14,15(5)22)48-20(44)28(38,39)40/h1-16H
InChIKeyFDWDVNHQGAIOOJ-UHFFFAOYSA-N
MW708.40 g/mol
LogP3.37
Rot. Bonds4

About [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

[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 (PubChem CID 10771048) has the molecular formula C28H16F12O8 and a molecular weight of 708.40 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID10771048
Molecular FormulaC28H16F12O8
Molecular Weight708.40 g/mol
Exact Mass708.07
IUPAC Name[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
SMILESO=C(OC12C3C4C5C6C3C3C1C1C7C2C4C2(OC(=O)C(F)(F)F)C5C4C6C3(OC(=O)C(F)(F)F)C1C4(OC(=O)C(F)(F)F)C72)C(F)(F)F
InChIInChI=1S/C28H16F12O8/c29-25(30,31)17(41)45-21-7-3-1-2-4(7)11-13(21)6-5-12(21)10(3)22(46-18(42)26(32,33)34)8(1)14-9(2)23(11,47-19(43)27(35,36)37)16(6)24(14,15(5)22)48-20(44)28(38,39)40/h1-16H
InChIKeyFDWDVNHQGAIOOJ-UHFFFAOYSA-N
XLogP3.37
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(OC12C3C4C5C6C3C3C1C1C7C2C4C2(OC(=O)C(F)(F)F)C5C4C6C3(OC(=O)C(F)(F)F)C1C4(OC(=O)C(F)(F)F)C72)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is FDWDVNHQGAIOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F12O8/c29-25(30,31)17(41)45-21-7-3-1-2-4(7)11-13(21)6-5-12(21)10(3)22(46-18(42)26(32,33)34)8(1)14-9(2)23(11,47-19(43)27(35,36)37)16(6)24(14,15(5)22)48-20(44)28(38,39)40/h1-16H.
What are the key properties of [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?
[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 has a molecular weight of 708.40 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 10771048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).