ethyl (3aS,8bR)-3a,8b-dihydroxy-4-oxo-2-(trifluoromethyl)indeno[1,2-b]furan-3-carboxylate

C15H11F3O6 — CID 40500350

IUPACethyl (3aS,8bR)-3a,8b-dihydroxy-4-oxo-2-(trifluoromethyl)indeno[1,2-b]furan-3-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)O[C@]2(O)c3ccccc3C(=O)[C@@]12O
InChIInChI=1S/C15H11F3O6/c1-2-23-12(20)9-11(15(16,17)18)24-14(22)8-6-4-3-5-7(8)10(19)13(9,14)21/h3-6,21-22H,2H2,1H3/t13-,14+/m0/s1
InChIKeyJMVHZSLMSQQYCL-UONOGXRCSA-N
MW344.24 g/mol
LogP1.17
Rot. Bonds2

About ethyl (3aS,8bR)-3a,8b-dihydroxy-4-oxo-2-(trifluoromethyl)indeno[1,2-b]furan-3-carboxylate

ethyl (3aS,8bR)-3a,8b-dihydroxy-4-oxo-2-(trifluoromethyl)indeno[1,2-b]furan-3-carboxylate (PubChem CID 40500350) has the molecular formula C15H11F3O6 and a molecular weight of 344.24 g/mol. Its IUPAC name is ethyl (3aS,8bR)-3a,8b-dihydroxy-4-oxo-2-(trifluoromethyl)indeno[1,2-b]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,8bR)-3a,8b-dihydroxy-4-oxo-2-(trifluoromethyl)indeno[1,2-b]furan-3-carboxylate
PubChem CID40500350
Molecular FormulaC15H11F3O6
Molecular Weight344.24 g/mol
Exact Mass344.05
IUPAC Nameethyl (3aS,8bR)-3a,8b-dihydroxy-4-oxo-2-(trifluoromethyl)indeno[1,2-b]furan-3-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)O[C@]2(O)c3ccccc3C(=O)[C@@]12O
InChIInChI=1S/C15H11F3O6/c1-2-23-12(20)9-11(15(16,17)18)24-14(22)8-6-4-3-5-7(8)10(19)13(9,14)21/h3-6,21-22H,2H2,1H3/t13-,14+/m0/s1
InChIKeyJMVHZSLMSQQYCL-UONOGXRCSA-N
XLogP1.17
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (3aS,8bR)-3a,8b-dihydroxy-4-oxo-2-(trifluoromethyl)indeno[1,2-b]furan-3-carboxylate with MolForge

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Related Compounds

ethyl 3a,8b-dihydroxy-4-oxo-2-(trifluoromethyl)indeno[1,2-b]furan-3-carboxylate
CID 2828335
(3aS,8bR)-3a,8b-dihydroxy-2-(hydroxymethyl)-4-oxoindeno[1,2-b]furan-3-carboxylate
CID 7076726
ethyl 9-hydroxy-9-(trifluoromethyl)fluorene-4-carboxylate
CID 59493198
ethyl 2-[4-(1-ethoxycarbonyl-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindol-2-yl)phenyl]-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate
CID 122389598
ethyl 1-hydroxy-1-methyl-3-(4-methylphenyl)indene-2-carboxylate
CID 11312864
[3-(dimethylamino)-2,2-dimethylpropyl] 3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate
CID 5137967
ethyl 9-hydroxyfluorene-9-carboxylate
CID 139070715
ethyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate
CID 133061387
(4-methoxyphenyl)methyl (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate
CID 1038399
(4bS,9bS)-4b,9b-dihydroxy-7,7-dimethyl-6,8-dihydroindeno[1,2-b][1]benzofuran-9,10-dione
CID 928506
ethyl 3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 59807541
diethyl (1S,9S,12R,13S,22S)-6-bromo-12-(4-bromophenyl)-22-hydroxy-14-oxo-22-(trifluoromethyl)-2,21-dioxa-10-azahexacyclo[10.8.2.01,13.03,8.09,13.015,20]docosa-3(8),4,6,15,17,19-hexaene-11,11-dicarboxylate
CID 139187813

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,8bR)-3a,8b-dihydroxy-4-oxo-2-(trifluoromethyl)indeno[1,2-b]furan-3-carboxylate?
The IUPAC name of ethyl (3aS,8bR)-3a,8b-dihydroxy-4-oxo-2-(trifluoromethyl)indeno[1,2-b]furan-3-carboxylate (CID 40500350) is ethyl (3aS,8bR)-3a,8b-dihydroxy-4-oxo-2-(trifluoromethyl)indeno[1,2-b]furan-3-carboxylate.
What is the SMILES notation for ethyl (3aS,8bR)-3a,8b-dihydroxy-4-oxo-2-(trifluoromethyl)indeno[1,2-b]furan-3-carboxylate?
The canonical SMILES for ethyl (3aS,8bR)-3a,8b-dihydroxy-4-oxo-2-(trifluoromethyl)indeno[1,2-b]furan-3-carboxylate is CCOC(=O)C1=C(C(F)(F)F)O[C@]2(O)c3ccccc3C(=O)[C@@]12O.
What is the InChIKey of ethyl (3aS,8bR)-3a,8b-dihydroxy-4-oxo-2-(trifluoromethyl)indeno[1,2-b]furan-3-carboxylate?
The InChIKey is JMVHZSLMSQQYCL-UONOGXRCSA-N. The full InChI is InChI=1S/C15H11F3O6/c1-2-23-12(20)9-11(15(16,17)18)24-14(22)8-6-4-3-5-7(8)10(19)13(9,14)21/h3-6,21-22H,2H2,1H3/t13-,14+/m0/s1.
What are the key properties of ethyl (3aS,8bR)-3a,8b-dihydroxy-4-oxo-2-(trifluoromethyl)indeno[1,2-b]furan-3-carboxylate?
ethyl (3aS,8bR)-3a,8b-dihydroxy-4-oxo-2-(trifluoromethyl)indeno[1,2-b]furan-3-carboxylate has a molecular weight of 344.24 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8bR)-3a,8b-dihydroxy-4-oxo-2-(trifluoromethyl)indeno[1,2-b]furan-3-carboxylate is sourced from PubChem (CID 40500350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).