ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate

C20H22F6O8 — CID 139146516

IUPACethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate
SMILESCCOC(=O)C1=C(C)OC(=O)C[C@H]1C(F)(F)F.CCOC(=O)C1=C(C)OC(=O)C[C@H]1C(F)(F)F
InChIInChI=1S/2C10H11F3O4/c2*1-3-16-9(15)8-5(2)17-7(14)4-6(8)10(11,12)13/h2*6H,3-4H2,1-2H3/t2*6-/m11/s1
InChIKeyHBBLRSISXWSANI-BYZBDTJCSA-N
MW504.38 g/mol
LogP3.90
Rot. Bonds4

About ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate

ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate (PubChem CID 139146516) has the molecular formula C20H22F6O8 and a molecular weight of 504.38 g/mol. Its IUPAC name is ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate
PubChem CID139146516
Molecular FormulaC20H22F6O8
Molecular Weight504.38 g/mol
Exact Mass504.12
IUPAC Nameethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate
SMILESCCOC(=O)C1=C(C)OC(=O)C[C@H]1C(F)(F)F.CCOC(=O)C1=C(C)OC(=O)C[C@H]1C(F)(F)F
InChIInChI=1S/2C10H11F3O4/c2*1-3-16-9(15)8-5(2)17-7(14)4-6(8)10(11,12)13/h2*6H,3-4H2,1-2H3/t2*6-/m11/s1
InChIKeyHBBLRSISXWSANI-BYZBDTJCSA-N
XLogP3.90
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.38
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4,6-dimethyl-2-oxo-3,4-dihydro-2h-pyran-5-carboxylate
CID 223384
diethyl 2,4,6-trimethyl-4H-pyran-3,5-dicarboxylate
CID 19086098
ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate
CID 139146517
ethyl 6-fluoro-2-methyl-4,5-bis(trifluoromethyl)-4H-pyran-3-carboxylate
CID 162536513
ethyl 5-(ethylperoxymethyl)-2,4,6-trimethyl-4H-pyran-3-carboxylate
CID 20648278
methyl 2,4,6-trimethyl-5-(methylperoxymethyl)-4H-pyran-3-carboxylate
CID 20648279
(6S,7Z,16S,17Z)-7,17-di(ethylidene)-3,9,13,19-tetraoxatricyclo[14.4.0.06,11]icosa-1(20),10-diene-2,8,12,18-tetrone
CID 10715292
7,17-Di(ethylidene)-3,9,13,19-tetraoxatricyclo[14.4.0.06,11]icosa-1(20),10-diene-2,8,12,18-tetrone
CID 85242641
ethyl (4S)-4,6-dimethyl-2-oxo-3,4-dihydropyran-5-carboxylate
CID 92163333
ethyl (4R)-4,6-dimethyl-2-oxo-3,4-dihydropyran-5-carboxylate
CID 92220030

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate?
The IUPAC name of ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate (CID 139146516) is ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate is CCOC(=O)C1=C(C)OC(=O)C[C@H]1C(F)(F)F.CCOC(=O)C1=C(C)OC(=O)C[C@H]1C(F)(F)F.
What is the InChIKey of ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate?
The InChIKey is HBBLRSISXWSANI-BYZBDTJCSA-N. The full InChI is InChI=1S/2C10H11F3O4/c2*1-3-16-9(15)8-5(2)17-7(14)4-6(8)10(11,12)13/h2*6H,3-4H2,1-2H3/t2*6-/m11/s1.
What are the key properties of ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate?
ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate has a molecular weight of 504.38 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate is sourced from PubChem (CID 139146516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).