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

C20H20ClF3O5 — CID 141447255

IUPACmethyl (2S,3S,4R)-4-(3-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)O[C@]1(O)C(F)(F)F
InChIInChI=1S/C20H20ClF3O5/c1-18(2)8-12(25)15-13(9-18)29-19(27,20(22,23)24)16(17(26)28-3)14(15)10-5-4-6-11(21)7-10/h4-7,14,16,27H,8-9H2,1-3H3/t14-,16-,19+/m1/s1
InChIKeyDSUBATJAYXXVPU-OGWOLHLISA-N
MW432.82 g/mol
LogP4.14
Rot. Bonds2

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

methyl (2S,3S,4R)-4-(3-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate (PubChem CID 141447255) has the molecular formula C20H20ClF3O5 and a molecular weight of 432.82 g/mol. Its IUPAC name is methyl (2S,3S,4R)-4-(3-chlorophenyl)-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-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
PubChem CID141447255
Molecular FormulaC20H20ClF3O5
Molecular Weight432.82 g/mol
Exact Mass432.10
IUPAC Namemethyl (2S,3S,4R)-4-(3-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)O[C@]1(O)C(F)(F)F
InChIInChI=1S/C20H20ClF3O5/c1-18(2)8-12(25)15-13(9-18)29-19(27,20(22,23)24)16(17(26)28-3)14(15)10-5-4-6-11(21)7-10/h4-7,14,16,27H,8-9H2,1-3H3/t14-,16-,19+/m1/s1
InChIKeyDSUBATJAYXXVPU-OGWOLHLISA-N
XLogP4.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.82
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-(2-Chlorophenyl)-4a-hydroxy-3,3,7,7-tetramethyl-3,4,4a,5,6,7,9,9a-octahydro-1H-xanthene-1,8(2H)-dione
CID 24847689
methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
CID 132597875
methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
CID 132597863
methyl (2S,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
CID 132597869
2-(Trifluoromethyl)-4-(4-chlorophenyl)-5-oxo-7,7-dimethyl-5,6,7,8-tetrahydro-4H-1-benzopyran-3-carboxylic acid methyl ester
CID 132597879
methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
CID 132597882
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
methyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
CID 141447245
methyl (2S,3S,4R)-4-(3-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
CID 141447246
methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
CID 141447263
methyl 4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate
CID 141447265
methyl 4-(3-chlorophenyl)-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate
CID 141447268

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R)-4-(3-chlorophenyl)-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-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate (CID 141447255) is methyl (2S,3S,4R)-4-(3-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate is COC(=O)[C@H]1[C@H](c2cccc(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-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
The InChIKey is DSUBATJAYXXVPU-OGWOLHLISA-N. The full InChI is InChI=1S/C20H20ClF3O5/c1-18(2)8-12(25)15-13(9-18)29-19(27,20(22,23)24)16(17(26)28-3)14(15)10-5-4-6-11(21)7-10/h4-7,14,16,27H,8-9H2,1-3H3/t14-,16-,19+/m1/s1.
What are the key properties of methyl (2S,3S,4R)-4-(3-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
methyl (2S,3S,4R)-4-(3-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate has a molecular weight of 432.82 g/mol, XLogP of 4.14, 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-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 141447255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).