[(2R,3R,4S,5S)-3,4-bis[(2,2,2-trifluoroacetyl)oxy]-5-[[(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(4Z)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl]oxyoxan-2-yl]methoxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate

C36H32F18O17 — CID 91747053

IUPAC[(2R,3R,4S,5S)-3,4-bis[(2,2,2-trifluoroacetyl)oxy]-5-[[(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(4Z)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl]oxyoxan-2-yl]methoxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESCC1=CC(=O)CC(C)(C)/C1=C/CC(C)O[C@@H]1O[C@H](CO[C@H]2O[C@H](COC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@@H]2OC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C36H32F18O17/c1-11-7-13(55)8-30(3,4)14(11)6-5-12(2)64-23-21(71-29(61)36(52,53)54)19(69-27(59)34(46,47)48)17(67-25(57)32(40,41)42)15(66-23)9-62-22-20(70-28(60)35(49,50)51)18(68-26(58)33(43,44)45)16(65-22)10-63-24(56)31(37,38)39/h6-7,12,15-23H,5,8-10H2,1-4H3/b14-6+/t12?,15-,16-,17-,18-,19+,20+,21-,22+,23-/m1/s1
InChIKeyGWVVFIFXYLPPRJ-JQXSCICCSA-N
MW1078.60 g/mol
LogP5.60
Rot. Bonds14

About [(2R,3R,4S,5S)-3,4-bis[(2,2,2-trifluoroacetyl)oxy]-5-[[(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(4Z)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl]oxyoxan-2-yl]methoxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate

[(2R,3R,4S,5S)-3,4-bis[(2,2,2-trifluoroacetyl)oxy]-5-[[(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(4Z)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl]oxyoxan-2-yl]methoxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 91747053) has the molecular formula C36H32F18O17 and a molecular weight of 1078.60 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-bis[(2,2,2-trifluoroacetyl)oxy]-5-[[(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(4Z)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl]oxyoxan-2-yl]methoxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4-bis[(2,2,2-trifluoroacetyl)oxy]-5-[[(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(4Z)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl]oxyoxan-2-yl]methoxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate
PubChem CID91747053
Molecular FormulaC36H32F18O17
Molecular Weight1078.60 g/mol
Exact Mass1078.14
IUPAC Name[(2R,3R,4S,5S)-3,4-bis[(2,2,2-trifluoroacetyl)oxy]-5-[[(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(4Z)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl]oxyoxan-2-yl]methoxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESCC1=CC(=O)CC(C)(C)/C1=C/CC(C)O[C@@H]1O[C@H](CO[C@H]2O[C@H](COC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@@H]2OC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C36H32F18O17/c1-11-7-13(55)8-30(3,4)14(11)6-5-12(2)64-23-21(71-29(61)36(52,53)54)19(69-27(59)34(46,47)48)17(67-25(57)32(40,41)42)15(66-23)9-62-22-20(70-28(60)35(49,50)51)18(68-26(58)33(43,44)45)16(65-22)10-63-24(56)31(37,38)39/h6-7,12,15-23H,5,8-10H2,1-4H3/b14-6+/t12?,15-,16-,17-,18-,19+,20+,21-,22+,23-/m1/s1
InChIKeyGWVVFIFXYLPPRJ-JQXSCICCSA-N
XLogP5.60
TPSA211.79 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.60
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S)-3,4-bis[(2,2,2-trifluoroacetyl)oxy]-5-[[(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(4Z)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl]oxyoxan-2-yl]methoxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4-bis[(2,2,2-trifluoroacetyl)oxy]-5-[[(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(4Z)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl]oxyoxan-2-yl]methoxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [(2R,3R,4S,5S)-3,4-bis[(2,2,2-trifluoroacetyl)oxy]-5-[[(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(4Z)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl]oxyoxan-2-yl]methoxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate (CID 91747053) is [(2R,3R,4S,5S)-3,4-bis[(2,2,2-trifluoroacetyl)oxy]-5-[[(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(4Z)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl]oxyoxan-2-yl]methoxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4-bis[(2,2,2-trifluoroacetyl)oxy]-5-[[(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(4Z)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl]oxyoxan-2-yl]methoxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4-bis[(2,2,2-trifluoroacetyl)oxy]-5-[[(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(4Z)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl]oxyoxan-2-yl]methoxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate is CC1=CC(=O)CC(C)(C)/C1=C/CC(C)O[C@@H]1O[C@H](CO[C@H]2O[C@H](COC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@@H]2OC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@H]1OC(=O)C(F)(F)F.
What is the InChIKey of [(2R,3R,4S,5S)-3,4-bis[(2,2,2-trifluoroacetyl)oxy]-5-[[(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(4Z)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl]oxyoxan-2-yl]methoxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is GWVVFIFXYLPPRJ-JQXSCICCSA-N. The full InChI is InChI=1S/C36H32F18O17/c1-11-7-13(55)8-30(3,4)14(11)6-5-12(2)64-23-21(71-29(61)36(52,53)54)19(69-27(59)34(46,47)48)17(67-25(57)32(40,41)42)15(66-23)9-62-22-20(70-28(60)35(49,50)51)18(68-26(58)33(43,44)45)16(65-22)10-63-24(56)31(37,38)39/h6-7,12,15-23H,5,8-10H2,1-4H3/b14-6+/t12?,15-,16-,17-,18-,19+,20+,21-,22+,23-/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4-bis[(2,2,2-trifluoroacetyl)oxy]-5-[[(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(4Z)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl]oxyoxan-2-yl]methoxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate?
[(2R,3R,4S,5S)-3,4-bis[(2,2,2-trifluoroacetyl)oxy]-5-[[(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(4Z)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl]oxyoxan-2-yl]methoxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 1078.60 g/mol, XLogP of 5.60, 14 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4-bis[(2,2,2-trifluoroacetyl)oxy]-5-[[(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(4Z)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl]oxyoxan-2-yl]methoxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91747053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).