[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C41H47F17O19 — CID 87913810

IUPAC[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC=CCCOCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C41H47F17O19/c1-17(59)68-15-24-26(70-19(3)61)28(71-20(4)62)31(74-23(7)65)33(76-24)77-27-25(16-69-18(2)60)75-32(30(73-22(6)64)29(27)72-21(5)63)67-14-9-8-12-66-13-10-11-34(42,43)35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58/h9,14,24-33H,8,10-13,15-16H2,1-7H3/t24-,25-,26+,27-,28+,29+,30-,31-,32-,33+/m1/s1
InChIKeyODNZUTRYODEGKZ-LZWHNZSHSA-N
MW1166.77 g/mol
LogP6.33
Rot. Bonds26

About [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 87913810) has the molecular formula C41H47F17O19 and a molecular weight of 1166.77 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID87913810
Molecular FormulaC41H47F17O19
Molecular Weight1166.77 g/mol
Exact Mass1166.24
IUPAC Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC=CCCOCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C41H47F17O19/c1-17(59)68-15-24-26(70-19(3)61)28(71-20(4)62)31(74-23(7)65)33(76-24)77-27-25(16-69-18(2)60)75-32(30(73-22(6)64)29(27)72-21(5)63)67-14-9-8-12-66-13-10-11-34(42,43)35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58/h9,14,24-33H,8,10-13,15-16H2,1-7H3/t24-,25-,26+,27-,28+,29+,30-,31-,32-,33+/m1/s1
InChIKeyODNZUTRYODEGKZ-LZWHNZSHSA-N
XLogP6.33
TPSA230.25 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001166.77
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 87913810) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC=CCCOCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is ODNZUTRYODEGKZ-LZWHNZSHSA-N. The full InChI is InChI=1S/C41H47F17O19/c1-17(59)68-15-24-26(70-19(3)61)28(71-20(4)62)31(74-23(7)65)33(76-24)77-27-25(16-69-18(2)60)75-32(30(73-22(6)64)29(27)72-21(5)63)67-14-9-8-12-66-13-10-11-34(42,43)35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58/h9,14,24-33H,8,10-13,15-16H2,1-7H3/t24-,25-,26+,27-,28+,29+,30-,31-,32-,33+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1166.77 g/mol, XLogP of 6.33, 26 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 87913810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).