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

C57H47F51O14 — CID 138971426

IUPAC[(3R,6S)-3,4,5-triacetyloxy-6-[4-[2,3,4-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)butoxy]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Oc2ccc(OCC(OCCCC(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(COCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C57H47F51O14/c1-21(109)116-20-29-30(118-22(2)110)31(119-23(3)111)32(120-24(4)112)33(122-29)121-26-10-8-25(9-11-26)117-19-28(115-17-7-14-36(62,63)39(68,69)42(74,75)45(80,81)48(86,87)51(92,93)54(98,99)57(106,107)108)27(114-16-6-13-35(60,61)38(66,67)41(72,73)44(78,79)47(84,85)50(90,91)53(96,97)56(103,104)105)18-113-15-5-12-34(58,59)37(64,65)40(70,71)43(76,77)46(82,83)49(88,89)52(94,95)55(100,101)102/h8-11,27-33H,5-7,12-20H2,1-4H3/t27?,28?,29?,30-,31?,32?,33-/m1/s1
InChIKeyRYJWYIWBIYMODV-IXMCHZQBSA-N
MW1924.89 g/mol
LogP19.68
Rot. Bonds45

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

[(3R,6S)-3,4,5-triacetyloxy-6-[4-[2,3,4-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)butoxy]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 138971426) has the molecular formula C57H47F51O14 and a molecular weight of 1924.89 g/mol. Its IUPAC name is [(3R,6S)-3,4,5-triacetyloxy-6-[4-[2,3,4-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)butoxy]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6S)-3,4,5-triacetyloxy-6-[4-[2,3,4-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)butoxy]phenoxy]oxan-2-yl]methyl acetate
PubChem CID138971426
Molecular FormulaC57H47F51O14
Molecular Weight1924.89 g/mol
Exact Mass1924.22
IUPAC Name[(3R,6S)-3,4,5-triacetyloxy-6-[4-[2,3,4-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)butoxy]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Oc2ccc(OCC(OCCCC(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(COCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C57H47F51O14/c1-21(109)116-20-29-30(118-22(2)110)31(119-23(3)111)32(120-24(4)112)33(122-29)121-26-10-8-25(9-11-26)117-19-28(115-17-7-14-36(62,63)39(68,69)42(74,75)45(80,81)48(86,87)51(92,93)54(98,99)57(106,107)108)27(114-16-6-13-35(60,61)38(66,67)41(72,73)44(78,79)47(84,85)50(90,91)53(96,97)56(103,104)105)18-113-15-5-12-34(58,59)37(64,65)40(70,71)43(76,77)46(82,83)49(88,89)52(94,95)55(100,101)102/h8-11,27-33H,5-7,12-20H2,1-4H3/t27?,28?,29?,30-,31?,32?,33-/m1/s1
InChIKeyRYJWYIWBIYMODV-IXMCHZQBSA-N
XLogP19.68
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds45
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001924.89
LogP ≤ 519.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(3R,6S)-3,4,5-triacetyloxy-6-[4-[2,3,4-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)butoxy]phenoxy]oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-3,4,5-triacetyloxy-6-[4-[2,3,4-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)butoxy]phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6S)-3,4,5-triacetyloxy-6-[4-[2,3,4-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)butoxy]phenoxy]oxan-2-yl]methyl acetate (CID 138971426) is [(3R,6S)-3,4,5-triacetyloxy-6-[4-[2,3,4-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)butoxy]phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6S)-3,4,5-triacetyloxy-6-[4-[2,3,4-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)butoxy]phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6S)-3,4,5-triacetyloxy-6-[4-[2,3,4-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)butoxy]phenoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](Oc2ccc(OCC(OCCCC(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(COCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,6S)-3,4,5-triacetyloxy-6-[4-[2,3,4-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)butoxy]phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is RYJWYIWBIYMODV-IXMCHZQBSA-N. The full InChI is InChI=1S/C57H47F51O14/c1-21(109)116-20-29-30(118-22(2)110)31(119-23(3)111)32(120-24(4)112)33(122-29)121-26-10-8-25(9-11-26)117-19-28(115-17-7-14-36(62,63)39(68,69)42(74,75)45(80,81)48(86,87)51(92,93)54(98,99)57(106,107)108)27(114-16-6-13-35(60,61)38(66,67)41(72,73)44(78,79)47(84,85)50(90,91)53(96,97)56(103,104)105)18-113-15-5-12-34(58,59)37(64,65)40(70,71)43(76,77)46(82,83)49(88,89)52(94,95)55(100,101)102/h8-11,27-33H,5-7,12-20H2,1-4H3/t27?,28?,29?,30-,31?,32?,33-/m1/s1.
What are the key properties of [(3R,6S)-3,4,5-triacetyloxy-6-[4-[2,3,4-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)butoxy]phenoxy]oxan-2-yl]methyl acetate?
[(3R,6S)-3,4,5-triacetyloxy-6-[4-[2,3,4-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)butoxy]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 1924.89 g/mol, XLogP of 19.68, 45 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-3,4,5-triacetyloxy-6-[4-[2,3,4-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)butoxy]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 138971426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).