[(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate

C27H26F12O11 — CID 91749413

IUPAC[(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESCC1=C(/C=C/C(C)O[C@H]2O[C@@H](COC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@@H]2OC(=O)C(F)(F)F)C(C)(C)CC(=O)C1
InChIInChI=1S/C27H26F12O11/c1-10-7-12(40)8-23(3,4)13(10)6-5-11(2)46-18-17(50-22(44)27(37,38)39)16(49-21(43)26(34,35)36)15(48-20(42)25(31,32)33)14(47-18)9-45-19(41)24(28,29)30/h5-6,11,14-18H,7-9H2,1-4H3/b6-5+/t11?,14-,15-,16+,17-,18-/m0/s1
InChIKeyAMGTVCUHNCZYHT-XUFCTTBHSA-N
MW754.47 g/mol
LogP4.91
Rot. Bonds9

About [(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate

[(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 91749413) has the molecular formula C27H26F12O11 and a molecular weight of 754.47 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate
PubChem CID91749413
Molecular FormulaC27H26F12O11
Molecular Weight754.47 g/mol
Exact Mass754.13
IUPAC Name[(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESCC1=C(/C=C/C(C)O[C@H]2O[C@@H](COC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@@H]2OC(=O)C(F)(F)F)C(C)(C)CC(=O)C1
InChIInChI=1S/C27H26F12O11/c1-10-7-12(40)8-23(3,4)13(10)6-5-11(2)46-18-17(50-22(44)27(37,38)39)16(49-21(43)26(34,35)36)15(48-20(42)25(31,32)33)14(47-18)9-45-19(41)24(28,29)30/h5-6,11,14-18H,7-9H2,1-4H3/b6-5+/t11?,14-,15-,16+,17-,18-/m0/s1
InChIKeyAMGTVCUHNCZYHT-XUFCTTBHSA-N
XLogP4.91
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.47
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate (CID 91749413) is [(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate is CC1=C(/C=C/C(C)O[C@H]2O[C@@H](COC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@@H]2OC(=O)C(F)(F)F)C(C)(C)CC(=O)C1.
What is the InChIKey of [(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is AMGTVCUHNCZYHT-XUFCTTBHSA-N. The full InChI is InChI=1S/C27H26F12O11/c1-10-7-12(40)8-23(3,4)13(10)6-5-11(2)46-18-17(50-22(44)27(37,38)39)16(49-21(43)26(34,35)36)15(48-20(42)25(31,32)33)14(47-18)9-45-19(41)24(28,29)30/h5-6,11,14-18H,7-9H2,1-4H3/b6-5+/t11?,14-,15-,16+,17-,18-/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate?
[(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 754.47 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91749413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).