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

C29H31F17O11 — CID 87913819

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[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)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C29H31F17O11/c1-13(47)53-12-17-18(54-14(2)48)19(55-15(3)49)20(56-16(4)50)21(57-17)52-11-6-5-9-51-10-7-8-22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h6,11,17-21H,5,7-10,12H2,1-4H3/t17-,18+,19+,20-,21-/m1/s1
InChIKeyZWDWPAOFHJVGDW-XDWAVFMPSA-N
MW878.52 g/mol
LogP6.80
Rot. Bonds20

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

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]oxan-2-yl]methyl acetate (PubChem CID 87913819) has the molecular formula C29H31F17O11 and a molecular weight of 878.52 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]oxan-2-yl]methyl acetate
PubChem CID87913819
Molecular FormulaC29H31F17O11
Molecular Weight878.52 g/mol
Exact Mass878.16
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[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)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C29H31F17O11/c1-13(47)53-12-17-18(54-14(2)48)19(55-15(3)49)20(56-16(4)50)21(57-17)52-11-6-5-9-51-10-7-8-22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h6,11,17-21H,5,7-10,12H2,1-4H3/t17-,18+,19+,20-,21-/m1/s1
InChIKeyZWDWPAOFHJVGDW-XDWAVFMPSA-N
XLogP6.80
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.52
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]oxan-2-yl]methyl acetate (CID 87913819) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[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)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]oxan-2-yl]methyl acetate?
The InChIKey is ZWDWPAOFHJVGDW-XDWAVFMPSA-N. The full InChI is InChI=1S/C29H31F17O11/c1-13(47)53-12-17-18(54-14(2)48)19(55-15(3)49)20(56-16(4)50)21(57-17)52-11-6-5-9-51-10-7-8-22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h6,11,17-21H,5,7-10,12H2,1-4H3/t17-,18+,19+,20-,21-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]oxan-2-yl]methyl acetate has a molecular weight of 878.52 g/mol, XLogP of 6.80, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 87913819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).