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

C20H21F3O6 — CID 132597871

IUPACmethyl (2S,3S,4R)-2-hydroxy-4-(4-hydroxyphenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)O[C@]1(O)C(F)(F)F
InChIInChI=1S/C20H21F3O6/c1-18(2)8-12(25)15-13(9-18)29-19(27,20(21,22)23)16(17(26)28-3)14(15)10-4-6-11(24)7-5-10/h4-7,14,16,24,27H,8-9H2,1-3H3/t14-,16-,19+/m1/s1
InChIKeyBJLKQPGXFBDNNA-OGWOLHLISA-N
MW414.38 g/mol
LogP3.19
Rot. Bonds2

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

methyl (2S,3S,4R)-2-hydroxy-4-(4-hydroxyphenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate (PubChem CID 132597871) has the molecular formula C20H21F3O6 and a molecular weight of 414.38 g/mol. Its IUPAC name is methyl (2S,3S,4R)-2-hydroxy-4-(4-hydroxyphenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R)-2-hydroxy-4-(4-hydroxyphenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
PubChem CID132597871
Molecular FormulaC20H21F3O6
Molecular Weight414.38 g/mol
Exact Mass414.13
IUPAC Namemethyl (2S,3S,4R)-2-hydroxy-4-(4-hydroxyphenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)O[C@]1(O)C(F)(F)F
InChIInChI=1S/C20H21F3O6/c1-18(2)8-12(25)15-13(9-18)29-19(27,20(21,22)23)16(17(26)28-3)14(15)10-4-6-11(24)7-5-10/h4-7,14,16,24,27H,8-9H2,1-3H3/t14-,16-,19+/m1/s1
InChIKeyBJLKQPGXFBDNNA-OGWOLHLISA-N
XLogP3.19
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

9-(4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 796693
9-(4-hydroxyphenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 1014205
(7S,11R)-7,11-bis(4-hydroxyphenyl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione
CID 44541514
Ethyl 2-hydroxy-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-8-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-b]pyran-3-carboxylate
CID 71456040
3-(4-Hydroxyphenyl)-3,5,6,8-tetrahydro-2H-chromene-4,7-dione
CID 53733376
methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
CID 132597875
9-(4-hydroxyphenyl)-2,2,7,7-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 1521180
(3S)-3-(4-hydroxyphenyl)-3,5,6,8-tetrahydro-2H-chromene-4,7-dione
CID 53733375
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(3-fluoro-4-hydroxyphenyl)-2-methylpropanoate
CID 18635466
6-(4-hydroxybenzoyl)-2-(trifluoromethyl)-6,7-dihydro-2H-chromene-3-carboxylic acid
CID 60001015
(5,5,5-Trifluoro-4-hydroxy-4-methylpentan-2-yl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 130398539
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R)-2-hydroxy-4-(4-hydroxyphenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of 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) is methyl (2S,3S,4R)-2-hydroxy-4-(4-hydroxyphenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R)-2-hydroxy-4-(4-hydroxyphenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for methyl (2S,3S,4R)-2-hydroxy-4-(4-hydroxyphenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate is COC(=O)[C@H]1[C@H](c2ccc(O)cc2)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-4-(4-hydroxyphenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
The InChIKey is BJLKQPGXFBDNNA-OGWOLHLISA-N. The full InChI is InChI=1S/C20H21F3O6/c1-18(2)8-12(25)15-13(9-18)29-19(27,20(21,22)23)16(17(26)28-3)14(15)10-4-6-11(24)7-5-10/h4-7,14,16,24,27H,8-9H2,1-3H3/t14-,16-,19+/m1/s1.
What are the key properties of methyl (2S,3S,4R)-2-hydroxy-4-(4-hydroxyphenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
methyl (2S,3S,4R)-2-hydroxy-4-(4-hydroxyphenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate has a molecular weight of 414.38 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R)-2-hydroxy-4-(4-hydroxyphenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 132597871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).