[(3S,4S,5R,6S)-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]oxan-3-yl] acetate

C26H27F17O9 — CID 87843963

IUPAC[(3S,4S,5R,6S)-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]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[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)OC[C@@H]1OC(C)=O
InChIInChI=1S/C26H27F17O9/c1-12(44)50-15-11-49-18(17(52-14(3)46)16(15)51-13(2)45)48-10-5-4-8-47-9-6-7-19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)43/h5,10,15-18H,4,6-9,11H2,1-3H3/t15-,16-,17+,18+/m0/s1
InChIKeyGWHJVVXXAZIXBL-WNRNVDISSA-N
MW806.46 g/mol
LogP6.86
Rot. Bonds18

About [(3S,4S,5R,6S)-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]oxan-3-yl] acetate

[(3S,4S,5R,6S)-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]oxan-3-yl] acetate (PubChem CID 87843963) has the molecular formula C26H27F17O9 and a molecular weight of 806.46 g/mol. Its IUPAC name is [(3S,4S,5R,6S)-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]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6S)-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]oxan-3-yl] acetate
PubChem CID87843963
Molecular FormulaC26H27F17O9
Molecular Weight806.46 g/mol
Exact Mass806.14
IUPAC Name[(3S,4S,5R,6S)-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]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[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)OC[C@@H]1OC(C)=O
InChIInChI=1S/C26H27F17O9/c1-12(44)50-15-11-49-18(17(52-14(3)46)16(15)51-13(2)45)48-10-5-4-8-47-9-6-7-19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)43/h5,10,15-18H,4,6-9,11H2,1-3H3/t15-,16-,17+,18+/m0/s1
InChIKeyGWHJVVXXAZIXBL-WNRNVDISSA-N
XLogP6.86
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.46
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [(3S,4S,5R,6S)-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]oxan-3-yl] acetate with MolForge

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Related Compounds

[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
4-[(3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxybutylazanium bromide
CID 156904604
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-bromoethoxy)oxan-3-yl] acetate
CID 146629560
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 10951584
[(3R,4S,5R,6S)-5-acetyloxy-4,6-dimethoxyoxan-3-yl] acetate
CID 22212825
[(3S,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate
CID 156904605
[(3R,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate
CID 156904617
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)oxan-2-yl]methyl acetate
CID 23524464
2-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyethylazanium iodide
CID 156904565
[(3R,4R,5R,6R)-4,6-diacetyloxy-5-[chloro(difluoro)methyl]oxan-3-yl] acetate
CID 23236817
2-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-pentacosafluorooctadecoxymethyl)oxirane
CID 14877773

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6S)-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]oxan-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6S)-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]oxan-3-yl] acetate (CID 87843963) is [(3S,4S,5R,6S)-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]oxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6S)-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]oxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6S)-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]oxan-3-yl] acetate is CC(=O)O[C@@H]1[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)OC[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5R,6S)-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]oxan-3-yl] acetate?
The InChIKey is GWHJVVXXAZIXBL-WNRNVDISSA-N. The full InChI is InChI=1S/C26H27F17O9/c1-12(44)50-15-11-49-18(17(52-14(3)46)16(15)51-13(2)45)48-10-5-4-8-47-9-6-7-19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)43/h5,10,15-18H,4,6-9,11H2,1-3H3/t15-,16-,17+,18+/m0/s1.
What are the key properties of [(3S,4S,5R,6S)-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]oxan-3-yl] acetate?
[(3S,4S,5R,6S)-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]oxan-3-yl] acetate has a molecular weight of 806.46 g/mol, XLogP of 6.86, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6S)-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]oxan-3-yl] acetate is sourced from PubChem (CID 87843963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).