ethyl 2-hydroxy-7-methyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate

C19H17F3O6 — CID 102453017

IUPACethyl 2-hydroxy-7-methyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2)c2c(cc(C)oc2=O)OC1(O)C(F)(F)F
InChIInChI=1S/C19H17F3O6/c1-3-26-17(24)15-13(11-7-5-4-6-8-11)14-12(9-10(2)27-16(14)23)28-18(15,25)19(20,21)22/h4-9,13,15,25H,3H2,1-2H3
InChIKeyFCZDRVBHIKGIBK-UHFFFAOYSA-N
MW398.33 g/mol
LogP2.90
Rot. Bonds3

About ethyl 2-hydroxy-7-methyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate

ethyl 2-hydroxy-7-methyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate (PubChem CID 102453017) has the molecular formula C19H17F3O6 and a molecular weight of 398.33 g/mol. Its IUPAC name is ethyl 2-hydroxy-7-methyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxy-7-methyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate
PubChem CID102453017
Molecular FormulaC19H17F3O6
Molecular Weight398.33 g/mol
Exact Mass398.10
IUPAC Nameethyl 2-hydroxy-7-methyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2)c2c(cc(C)oc2=O)OC1(O)C(F)(F)F
InChIInChI=1S/C19H17F3O6/c1-3-26-17(24)15-13(11-7-5-4-6-8-11)14-12(9-10(2)27-16(14)23)28-18(15,25)19(20,21)22/h4-9,13,15,25H,3H2,1-2H3
InChIKeyFCZDRVBHIKGIBK-UHFFFAOYSA-N
XLogP2.90
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-hydroxy-7-methyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-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
Diethyl 2,6-dihydroxy-4-phenyl-2,6-bis(trifluoromethyl)tetrahydro-2H-pyran-3,5-dicarboxylate
CID 278874
Brasiliensophyllic acid C
CID 44566694
Isobrasiliensophyllic acid C
CID 44566695
diethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate
CID 10065211
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
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
7-(2-Trifluoromethylphenyl)-1,4,8,9-tetrakis(m ethoxycarbonyl)bicyclo[3.3.1]non-3-ene
CID 54706361
Diethyl 4-(4-fluorophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)tetrahydro-2H-pyran-3,5-dicarboxylate
CID 278872

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-7-methyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate?
The IUPAC name of ethyl 2-hydroxy-7-methyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate (CID 102453017) is ethyl 2-hydroxy-7-methyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate.
What is the SMILES notation for ethyl 2-hydroxy-7-methyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate?
The canonical SMILES for ethyl 2-hydroxy-7-methyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate is CCOC(=O)C1C(c2ccccc2)c2c(cc(C)oc2=O)OC1(O)C(F)(F)F.
What is the InChIKey of ethyl 2-hydroxy-7-methyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate?
The InChIKey is FCZDRVBHIKGIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O6/c1-3-26-17(24)15-13(11-7-5-4-6-8-11)14-12(9-10(2)27-16(14)23)28-18(15,25)19(20,21)22/h4-9,13,15,25H,3H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-7-methyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate?
ethyl 2-hydroxy-7-methyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate has a molecular weight of 398.33 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-7-methyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate is sourced from PubChem (CID 102453017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).