ethyl (2R,3R,4R)-2-hydroxy-4-methyl-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate

C18H15F3O6 — CID 134839055

IUPACethyl (2R,3R,4R)-2-hydroxy-4-methyl-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C)C2=C(O[C@@]1(O)C(F)(F)F)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H15F3O6/c1-3-26-16(24)12-8(2)11-13(22)9-6-4-5-7-10(9)14(23)15(11)27-17(12,25)18(19,20)21/h4-8,12,25H,3H2,1-2H3/t8-,12-,17+/m0/s1
InChIKeyPDGZSVBCANZEOE-LNXATJJDSA-N
MW384.31 g/mol
LogP2.42
Rot. Bonds2

About ethyl (2R,3R,4R)-2-hydroxy-4-methyl-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate

ethyl (2R,3R,4R)-2-hydroxy-4-methyl-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate (PubChem CID 134839055) has the molecular formula C18H15F3O6 and a molecular weight of 384.31 g/mol. Its IUPAC name is ethyl (2R,3R,4R)-2-hydroxy-4-methyl-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,4R)-2-hydroxy-4-methyl-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate
PubChem CID134839055
Molecular FormulaC18H15F3O6
Molecular Weight384.31 g/mol
Exact Mass384.08
IUPAC Nameethyl (2R,3R,4R)-2-hydroxy-4-methyl-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C)C2=C(O[C@@]1(O)C(F)(F)F)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H15F3O6/c1-3-26-16(24)12-8(2)11-13(22)9-6-4-5-7-10(9)14(23)15(11)27-17(12,25)18(19,20)21/h4-8,12,25H,3H2,1-2H3/t8-,12-,17+/m0/s1
InChIKeyPDGZSVBCANZEOE-LNXATJJDSA-N
XLogP2.42
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3,4-dihydro-2H-benzo[g]chromene-5,10-dione
CID 11053416
(5,10-dioxo-3,4-dihydro-2H-benzo[g]chromen-2-yl) acetate
CID 13887388
2-(2-oxopropyl)-3,4-dihydro-2H-benzo[g]chromene-5,10-dione
CID 14895323
4-(4-fluorophenyl)-3,4-dihydro-2H-benzo[g]chromene-2,5,10-trione
CID 5301368
methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
CID 132597875
4-(2-Fluorophenyl)-3,4-dihydro-2h-benzo[g]chromene-2,5,10-trione
CID 129855666
3-ethyl-2-hydroxy-4-propyl-3,4-dihydro-2H-benzo[g]chromene-5,10-dione
CID 72673458
3-ethyl-2-hydroxy-3,4-dihydro-2H-benzo[g]chromene-5,10-dione
CID 134974000
4a-Hydroxy-1,2,3,4,12,12a-hexahydrobenzo[b]xanthene-6,11-dione
CID 134974296
4-(3-fluorophenyl)-3,4-dihydro-2H-benzo[g]chromene-2,5,10-trione
CID 5301369
[1,4-Dioxo-3-[[3-(trifluoromethyl)cyclohexyl]methyl]naphthalen-2-yl] acetate
CID 14424205
ethyl (4R)-4-(4-fluorophenyl)-2-hydroxy-5,10-dioxo-3,4-dihydrobenzo[g]chromene-2-carboxylate
CID 53386833

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4R)-2-hydroxy-4-methyl-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate?
The IUPAC name of ethyl (2R,3R,4R)-2-hydroxy-4-methyl-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate (CID 134839055) is ethyl (2R,3R,4R)-2-hydroxy-4-methyl-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate.
What is the SMILES notation for ethyl (2R,3R,4R)-2-hydroxy-4-methyl-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate?
The canonical SMILES for ethyl (2R,3R,4R)-2-hydroxy-4-methyl-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate is CCOC(=O)[C@@H]1[C@@H](C)C2=C(O[C@@]1(O)C(F)(F)F)C(=O)c1ccccc1C2=O.
What is the InChIKey of ethyl (2R,3R,4R)-2-hydroxy-4-methyl-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate?
The InChIKey is PDGZSVBCANZEOE-LNXATJJDSA-N. The full InChI is InChI=1S/C18H15F3O6/c1-3-26-16(24)12-8(2)11-13(22)9-6-4-5-7-10(9)14(23)15(11)27-17(12,25)18(19,20)21/h4-8,12,25H,3H2,1-2H3/t8-,12-,17+/m0/s1.
What are the key properties of ethyl (2R,3R,4R)-2-hydroxy-4-methyl-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate?
ethyl (2R,3R,4R)-2-hydroxy-4-methyl-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate has a molecular weight of 384.31 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,4R)-2-hydroxy-4-methyl-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate is sourced from PubChem (CID 134839055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).