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

C20H21F3O5 — CID 132597875

IUPACmethyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)O[C@]1(O)C(F)(F)F
InChIInChI=1S/C20H21F3O5/c1-18(2)9-12(24)15-13(10-18)28-19(26,20(21,22)23)16(17(25)27-3)14(15)11-7-5-4-6-8-11/h4-8,14,16,26H,9-10H2,1-3H3/t14-,16-,19+/m1/s1
InChIKeyRASCTIKJJZPAGS-OGWOLHLISA-N
MW398.38 g/mol
LogP3.48
Rot. Bonds2

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

methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate (PubChem CID 132597875) has the molecular formula C20H21F3O5 and a molecular weight of 398.38 g/mol. Its IUPAC name is methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
PubChem CID132597875
Molecular FormulaC20H21F3O5
Molecular Weight398.38 g/mol
Exact Mass398.13
IUPAC Namemethyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)O[C@]1(O)C(F)(F)F
InChIInChI=1S/C20H21F3O5/c1-18(2)9-12(24)15-13(10-18)28-19(26,20(21,22)23)16(17(25)27-3)14(15)11-7-5-4-6-8-11/h4-8,14,16,26H,9-10H2,1-3H3/t14-,16-,19+/m1/s1
InChIKeyRASCTIKJJZPAGS-OGWOLHLISA-N
XLogP3.48
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

Diethyl 2,6-dihydroxy-2,6-bis(nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate
CID 4283401
Ethyl 2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 3350774
Diethyl 2,6-dihydroxy-4-phenyl-2,6-bis(trifluoromethyl)tetrahydro-2H-pyran-3,5-dicarboxylate
CID 278874
Ethyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 46907003
Ethyl 4-(4-fluorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 46907006
2,6-Dihydroxy-2,6-di(difluoromethyl)-3,5-di-ethoxycarbonyl-4-phenyltetrahydropyran
CID 15490451
2,6-Dihydroxy-2,6-di(1,1,2,2-tetrafluoroethyl)-3,5-diethoxycarbonyl-4-phenyltetrahydropyran
CID 15534076
Dimethyl 2,6-di-hydroxy-2,6-bis(1,1,2,2-tetrafluoroethyl)-4-phenyl-tetrahydropyran-3,5-dicarboxylate
CID 15534077
2-(Trifluoromethyl)-4-phenyl-5-oxo-7,7-dimethyl-5,6,7,8-tetrahydro-4H-1-benzopyran-3-carboxylic acid methyl ester
CID 132597884
7,7-dimethyl-4-phenyl-4,6,7,8-tetrahydro-2H-chromene-2,5(3H)-dione
CID 3831496
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate (CID 132597875) is methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate is COC(=O)[C@H]1[C@H](c2ccccc2)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-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
The InChIKey is RASCTIKJJZPAGS-OGWOLHLISA-N. The full InChI is InChI=1S/C20H21F3O5/c1-18(2)9-12(24)15-13(10-18)28-19(26,20(21,22)23)16(17(25)27-3)14(15)11-7-5-4-6-8-11/h4-8,14,16,26H,9-10H2,1-3H3/t14-,16-,19+/m1/s1.
What are the key properties of methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate has a molecular weight of 398.38 g/mol, XLogP of 3.48, 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-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 132597875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).