methyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate

C20H19Cl2F3O5 — CID 141447244

IUPACmethyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccc(Cl)c(Cl)c2)C2=C(CC(C)(C)CC2=O)O[C@]1(O)C(F)(F)F
InChIInChI=1S/C20H19Cl2F3O5/c1-18(2)7-12(26)15-13(8-18)30-19(28,20(23,24)25)16(17(27)29-3)14(15)9-4-5-10(21)11(22)6-9/h4-6,14,16,28H,7-8H2,1-3H3/t14-,16-,19+/m1/s1
InChIKeyUUOBOHAFOIITQM-OGWOLHLISA-N
MW467.27 g/mol
LogP4.79
Rot. Bonds2

About methyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate

methyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate (PubChem CID 141447244) has the molecular formula C20H19Cl2F3O5 and a molecular weight of 467.27 g/mol. Its IUPAC name is methyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
PubChem CID141447244
Molecular FormulaC20H19Cl2F3O5
Molecular Weight467.27 g/mol
Exact Mass466.06
IUPAC Namemethyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccc(Cl)c(Cl)c2)C2=C(CC(C)(C)CC2=O)O[C@]1(O)C(F)(F)F
InChIInChI=1S/C20H19Cl2F3O5/c1-18(2)7-12(26)15-13(8-18)30-19(28,20(23,24)25)16(17(27)29-3)14(15)9-4-5-10(21)11(22)6-9/h4-6,14,16,28H,7-8H2,1-3H3/t14-,16-,19+/m1/s1
InChIKeyUUOBOHAFOIITQM-OGWOLHLISA-N
XLogP4.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.27
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of methyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate (CID 141447244) is methyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for methyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate is COC(=O)[C@H]1[C@H](c2ccc(Cl)c(Cl)c2)C2=C(CC(C)(C)CC2=O)O[C@]1(O)C(F)(F)F.
What is the InChIKey of methyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
The InChIKey is UUOBOHAFOIITQM-OGWOLHLISA-N. The full InChI is InChI=1S/C20H19Cl2F3O5/c1-18(2)7-12(26)15-13(8-18)30-19(28,20(23,24)25)16(17(27)29-3)14(15)9-4-5-10(21)11(22)6-9/h4-6,14,16,28H,7-8H2,1-3H3/t14-,16-,19+/m1/s1.
What are the key properties of methyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
methyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate has a molecular weight of 467.27 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 141447244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).