[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

C28H16F12O8 — CID 10604824

IUPAC[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
SMILESO=C(OC12C3C4C5C6C7C8C9C(C%10C1C4C1C5C7(OC(=O)C(F)(F)F)C9C1%10OC(=O)C(F)(F)F)C2C8(OC(=O)C(F)(F)F)C63)C(F)(F)F
InChIInChI=1S/C28H16F12O8/c29-25(30,31)17(41)45-21-7-1-2-4-10(7)24(48-20(44)28(38,39)40)14-6-5(15(21)24)13-11(21)3(1)9-8(2)22(12(4)14,46-18(42)26(32,33)34)16(6)23(9,13)47-19(43)27(35,36)37/h1-16H
InChIKeyXPVDSAKURJRTTE-UHFFFAOYSA-N
MW708.40 g/mol
LogP3.37
Rot. Bonds4

About [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

[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 (PubChem CID 10604824) has the molecular formula C28H16F12O8 and a molecular weight of 708.40 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID10604824
Molecular FormulaC28H16F12O8
Molecular Weight708.40 g/mol
Exact Mass708.07
IUPAC Name[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
SMILESO=C(OC12C3C4C5C6C7C8C9C(C%10C1C4C1C5C7(OC(=O)C(F)(F)F)C9C1%10OC(=O)C(F)(F)F)C2C8(OC(=O)C(F)(F)F)C63)C(F)(F)F
InChIInChI=1S/C28H16F12O8/c29-25(30,31)17(41)45-21-7-1-2-4-10(7)24(48-20(44)28(38,39)40)14-6-5(15(21)24)13-11(21)3(1)9-8(2)22(12(4)14,46-18(42)26(32,33)34)16(6)23(9,13)47-19(43)27(35,36)37/h1-16H
InChIKeyXPVDSAKURJRTTE-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 [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(OC12C3C4C5C6C7C8C9C(C%10C1C4C1C5C7(OC(=O)C(F)(F)F)C9C1%10OC(=O)C(F)(F)F)C2C8(OC(=O)C(F)(F)F)C63)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is XPVDSAKURJRTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F12O8/c29-25(30,31)17(41)45-21-7-1-2-4-10(7)24(48-20(44)28(38,39)40)14-6-5(15(21)24)13-11(21)3(1)9-8(2)22(12(4)14,46-18(42)26(32,33)34)16(6)23(9,13)47-19(43)27(35,36)37/h1-16H.
What are the key properties of [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?
[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 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 [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 is sourced from PubChem (CID 10604824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).