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

C21H23F3O5 — CID 132597882

IUPACmethyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2cccc(C)c2)C2=C(CC(C)(C)CC2=O)O[C@]1(O)C(F)(F)F
InChIInChI=1S/C21H23F3O5/c1-11-6-5-7-12(8-11)15-16-13(25)9-19(2,3)10-14(16)29-20(27,21(22,23)24)17(15)18(26)28-4/h5-8,15,17,27H,9-10H2,1-4H3/t15-,17-,20+/m1/s1
InChIKeyZOGLPOLHBHFWFW-MDYRTPRTSA-N
MW412.40 g/mol
LogP3.79
Rot. Bonds2

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

methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate (PubChem CID 132597882) has the molecular formula C21H23F3O5 and a molecular weight of 412.40 g/mol. Its IUPAC name is methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
PubChem CID132597882
Molecular FormulaC21H23F3O5
Molecular Weight412.40 g/mol
Exact Mass412.15
IUPAC Namemethyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2cccc(C)c2)C2=C(CC(C)(C)CC2=O)O[C@]1(O)C(F)(F)F
InChIInChI=1S/C21H23F3O5/c1-11-6-5-7-12(8-11)15-16-13(25)9-19(2,3)10-14(16)29-20(27,21(22,23)24)17(15)18(26)28-4/h5-8,15,17,27H,9-10H2,1-4H3/t15-,17-,20+/m1/s1
InChIKeyZOGLPOLHBHFWFW-MDYRTPRTSA-N
XLogP3.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

Ethyl 4-(4-fluorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 46907006
methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
CID 132597875
2-(Trifluoromethyl)-4-phenyl-5-oxo-7,7-dimethyl-5,6,7,8-tetrahydro-4H-1-benzopyran-3-carboxylic acid methyl ester
CID 132597884
Ethyl 2-hydroxy-7-methyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate
CID 102453017
ethyl (2R,3R,4R)-2-hydroxy-4-methyl-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate
CID 134839055
5,5-dimethyl-3-oxo-2-[(1R,2S)-4,4,4-trifluoro-2-methoxycarbonyl-3-oxoniumylidene-1-phenylbutyl]cyclohexen-1-olate
CID 134847906
4-(4-Fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione
CID 4916980
Ethyl 2-hydroxy-4-oxo-6-[4-(trifluoromethyl)phenyl]cyclohex-2-ene-1-carboxylate
CID 9996583
Methyl 6-[3-(4-fluorophenyl)propyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
CID 90335658
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
methyl (2S,3S,4R)-2-hydroxy-4-(4-hydroxyphenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
CID 132597871

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of 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) is methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate is COC(=O)[C@H]1[C@H](c2cccc(C)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)-2-hydroxy-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
The InChIKey is ZOGLPOLHBHFWFW-MDYRTPRTSA-N. The full InChI is InChI=1S/C21H23F3O5/c1-11-6-5-7-12(8-11)15-16-13(25)9-19(2,3)10-14(16)29-20(27,21(22,23)24)17(15)18(26)28-4/h5-8,15,17,27H,9-10H2,1-4H3/t15-,17-,20+/m1/s1.
What are the key properties of methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 3.79, 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)-2-hydroxy-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 132597882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).