diethyl (2R,3S,5R,6R)-2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate

C25H20F18O7 — CID 124833306

IUPACdiethyl (2R,3S,5R,6R)-2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(c2ccccc2)[C@H](C(=O)OCC)[C@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H20F18O7/c1-3-48-14(44)12-11(10-8-6-5-7-9-10)13(15(45)49-4-2)17(47,19(28,29)21(32,33)23(36,37)25(41,42)43)50-16(12,46)18(26,27)20(30,31)22(34,35)24(38,39)40/h5-9,11-13,46-47H,3-4H2,1-2H3/t11?,12-,13+,16-,17-/m1/s1
InChIKeyVADLDXMTZVOQGZ-BZSADYMVSA-N
MW774.39 g/mol
LogP6.47
Rot. Bonds11

About diethyl (2R,3S,5R,6R)-2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate

diethyl (2R,3S,5R,6R)-2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate (PubChem CID 124833306) has the molecular formula C25H20F18O7 and a molecular weight of 774.39 g/mol. Its IUPAC name is diethyl (2R,3S,5R,6R)-2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,3S,5R,6R)-2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate
PubChem CID124833306
Molecular FormulaC25H20F18O7
Molecular Weight774.39 g/mol
Exact Mass774.09
IUPAC Namediethyl (2R,3S,5R,6R)-2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(c2ccccc2)[C@H](C(=O)OCC)[C@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H20F18O7/c1-3-48-14(44)12-11(10-8-6-5-7-9-10)13(15(45)49-4-2)17(47,19(28,29)21(32,33)23(36,37)25(41,42)43)50-16(12,46)18(26,27)20(30,31)22(34,35)24(38,39)40/h5-9,11-13,46-47H,3-4H2,1-2H3/t11?,12-,13+,16-,17-/m1/s1
InChIKeyVADLDXMTZVOQGZ-BZSADYMVSA-N
XLogP6.47
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.39
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R,5R,6S)-4-hydroxy-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 98203779
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl (4R,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7065854
diethyl (2R,3R,5S,6R)-4-(4-fluorophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate
CID 124768054
1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
ethyl (4R,5R,6R)-4-hydroxy-4-(1,1,2,2,3,3,4,4-octafluorobutyl)-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate
CID 98203748
trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 723569
diethyl (2S,3R,5R,6R)-4-[4-(dimethylamino)phenyl]-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate
CID 27276889
trans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate
CID 23262710
ethyl (4S,5R,6S)-6-hydroxy-1-methyl-4-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 25444869
diethyl 4-(4-cyanophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate
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ethyl 2-methoxy-3-phenylcyclopropane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3S,5R,6R)-2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate?
The IUPAC name of diethyl (2R,3S,5R,6R)-2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate (CID 124833306) is diethyl (2R,3S,5R,6R)-2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate.
What is the SMILES notation for diethyl (2R,3S,5R,6R)-2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate?
The canonical SMILES for diethyl (2R,3S,5R,6R)-2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate is CCOC(=O)[C@@H]1C(c2ccccc2)[C@H](C(=O)OCC)[C@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of diethyl (2R,3S,5R,6R)-2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate?
The InChIKey is VADLDXMTZVOQGZ-BZSADYMVSA-N. The full InChI is InChI=1S/C25H20F18O7/c1-3-48-14(44)12-11(10-8-6-5-7-9-10)13(15(45)49-4-2)17(47,19(28,29)21(32,33)23(36,37)25(41,42)43)50-16(12,46)18(26,27)20(30,31)22(34,35)24(38,39)40/h5-9,11-13,46-47H,3-4H2,1-2H3/t11?,12-,13+,16-,17-/m1/s1.
What are the key properties of diethyl (2R,3S,5R,6R)-2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate?
diethyl (2R,3S,5R,6R)-2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate has a molecular weight of 774.39 g/mol, XLogP of 6.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3S,5R,6R)-2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate is sourced from PubChem (CID 124833306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).