[(4R,5R)-5-[[(2R,3R,4S,5R,6S)-6-[2-[(5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate

C33H30F18O17 — CID 91750396

IUPAC[(4R,5R)-5-[[(2R,3R,4S,5R,6S)-6-[2-[(5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate
SMILESC=C[C@]1(C)CCC(C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3OCC(COC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)[C@H]3OC(=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)O1
InChIInChI=1S/C33H30F18O17/c1-5-26(4)7-6-12(66-26)25(2,3)67-17-15(64-22(55)31(43,44)45)14(63-21(54)30(40,41)42)13(62-20(53)29(37,38)39)11(61-17)8-58-18-16(65-23(56)32(46,47)48)27(9-59-18,68-24(57)33(49,50)51)10-60-19(52)28(34,35)36/h5,11-18H,1,6-10H2,2-4H3/t11-,12?,13-,14+,15-,16+,17+,18-,26-,27?/m1/s1
InChIKeyFGBDKAZTUKSWQV-KUYTUSARSA-N
MW1040.55 g/mol
LogP4.85
Rot. Bonds14

About [(4R,5R)-5-[[(2R,3R,4S,5R,6S)-6-[2-[(5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate

[(4R,5R)-5-[[(2R,3R,4S,5R,6S)-6-[2-[(5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 91750396) has the molecular formula C33H30F18O17 and a molecular weight of 1040.55 g/mol. Its IUPAC name is [(4R,5R)-5-[[(2R,3R,4S,5R,6S)-6-[2-[(5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(4R,5R)-5-[[(2R,3R,4S,5R,6S)-6-[2-[(5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate
PubChem CID91750396
Molecular FormulaC33H30F18O17
Molecular Weight1040.55 g/mol
Exact Mass1040.12
IUPAC Name[(4R,5R)-5-[[(2R,3R,4S,5R,6S)-6-[2-[(5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate
SMILESC=C[C@]1(C)CCC(C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3OCC(COC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)[C@H]3OC(=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)O1
InChIInChI=1S/C33H30F18O17/c1-5-26(4)7-6-12(66-26)25(2,3)67-17-15(64-22(55)31(43,44)45)14(63-21(54)30(40,41)42)13(62-20(53)29(37,38)39)11(61-17)8-58-18-16(65-23(56)32(46,47)48)27(9-59-18,68-24(57)33(49,50)51)10-60-19(52)28(34,35)36/h5,11-18H,1,6-10H2,2-4H3/t11-,12?,13-,14+,15-,16+,17+,18-,26-,27?/m1/s1
InChIKeyFGBDKAZTUKSWQV-KUYTUSARSA-N
XLogP4.85
TPSA203.95 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001040.55
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(4R,5R)-5-[[(2R,3R,4S,5R,6S)-6-[2-[(5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-[[(2R,3R,4S,5R,6S)-6-[2-[(5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [(4R,5R)-5-[[(2R,3R,4S,5R,6S)-6-[2-[(5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate (CID 91750396) is [(4R,5R)-5-[[(2R,3R,4S,5R,6S)-6-[2-[(5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [(4R,5R)-5-[[(2R,3R,4S,5R,6S)-6-[2-[(5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [(4R,5R)-5-[[(2R,3R,4S,5R,6S)-6-[2-[(5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate is C=C[C@]1(C)CCC(C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3OCC(COC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)[C@H]3OC(=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)O1.
What is the InChIKey of [(4R,5R)-5-[[(2R,3R,4S,5R,6S)-6-[2-[(5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is FGBDKAZTUKSWQV-KUYTUSARSA-N. The full InChI is InChI=1S/C33H30F18O17/c1-5-26(4)7-6-12(66-26)25(2,3)67-17-15(64-22(55)31(43,44)45)14(63-21(54)30(40,41)42)13(62-20(53)29(37,38)39)11(61-17)8-58-18-16(65-23(56)32(46,47)48)27(9-59-18,68-24(57)33(49,50)51)10-60-19(52)28(34,35)36/h5,11-18H,1,6-10H2,2-4H3/t11-,12?,13-,14+,15-,16+,17+,18-,26-,27?/m1/s1.
What are the key properties of [(4R,5R)-5-[[(2R,3R,4S,5R,6S)-6-[2-[(5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate?
[(4R,5R)-5-[[(2R,3R,4S,5R,6S)-6-[2-[(5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 1040.55 g/mol, XLogP of 4.85, 14 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-[[(2R,3R,4S,5R,6S)-6-[2-[(5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91750396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).