diethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexane-1,3-dicarboxylate

C21H24F4O7 — CID 99720961

IUPACdiethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C21H24F4O7/c1-4-30-17(27)15-13(26)10-20(3,29)16(18(28)31-5-2)14(15)11-7-6-8-12(9-11)32-21(24,25)19(22)23/h6-9,14-16,19,29H,4-5,10H2,1-3H3/t14-,15-,16-,20-/m1/s1
InChIKeyDSQYEZBBAZDPKZ-AXHMDWHKSA-N
MW464.41 g/mol
LogP3.09
Rot. Bonds8

About diethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexane-1,3-dicarboxylate

diethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexane-1,3-dicarboxylate (PubChem CID 99720961) has the molecular formula C21H24F4O7 and a molecular weight of 464.41 g/mol. Its IUPAC name is diethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexane-1,3-dicarboxylate
PubChem CID99720961
Molecular FormulaC21H24F4O7
Molecular Weight464.41 g/mol
Exact Mass464.15
IUPAC Namediethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C21H24F4O7/c1-4-30-17(27)15-13(26)10-20(3,29)16(18(28)31-5-2)14(15)11-7-6-8-12(9-11)32-21(24,25)19(22)23/h6-9,14-16,19,29H,4-5,10H2,1-3H3/t14-,15-,16-,20-/m1/s1
InChIKeyDSQYEZBBAZDPKZ-AXHMDWHKSA-N
XLogP3.09
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexane-1,3-dicarboxylate (CID 99720961) is diethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexane-1,3-dicarboxylate is CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of diethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexane-1,3-dicarboxylate?
The InChIKey is DSQYEZBBAZDPKZ-AXHMDWHKSA-N. The full InChI is InChI=1S/C21H24F4O7/c1-4-30-17(27)15-13(26)10-20(3,29)16(18(28)31-5-2)14(15)11-7-6-8-12(9-11)32-21(24,25)19(22)23/h6-9,14-16,19,29H,4-5,10H2,1-3H3/t14-,15-,16-,20-/m1/s1.
What are the key properties of diethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexane-1,3-dicarboxylate?
diethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexane-1,3-dicarboxylate has a molecular weight of 464.41 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 99720961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).