methyl (2S,3aR,4R,6S,7aS)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate

C12H17F3O3 — CID 124676353

IUPACmethyl (2S,3aR,4R,6S,7aS)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(F)(F)F)C[C@@H]2O[C@@H](C)C[C@@H]21
InChIInChI=1S/C12H17F3O3/c1-6-3-8-9(11(16)17-2)4-7(12(13,14)15)5-10(8)18-6/h6-10H,3-5H2,1-2H3/t6-,7-,8+,9+,10-/m0/s1
InChIKeyVXJXCKXDICWVST-OEZYJKACSA-N
MW266.26 g/mol
LogP2.54
Rot. Bonds1

About methyl (2S,3aR,4R,6S,7aS)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate

methyl (2S,3aR,4R,6S,7aS)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate (PubChem CID 124676353) has the molecular formula C12H17F3O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is methyl (2S,3aR,4R,6S,7aS)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,4R,6S,7aS)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate
PubChem CID124676353
Molecular FormulaC12H17F3O3
Molecular Weight266.26 g/mol
Exact Mass266.11
IUPAC Namemethyl (2S,3aR,4R,6S,7aS)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(F)(F)F)C[C@@H]2O[C@@H](C)C[C@@H]21
InChIInChI=1S/C12H17F3O3/c1-6-3-8-9(11(16)17-2)4-7(12(13,14)15)5-10(8)18-6/h6-10H,3-5H2,1-2H3/t6-,7-,8+,9+,10-/m0/s1
InChIKeyVXJXCKXDICWVST-OEZYJKACSA-N
XLogP2.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (2S,3aR,4R,6S,7aS)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

methyl (3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate
CID 129413287
methyl (2R,3R,5R)-5-methyl-2-(trifluoromethyl)oxolane-3-carboxylate
CID 124745641
[(2S,3aR,4S,6S,7aR)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
CID 129413294
methyl (2R,5R)-2,5-dimethyloxolane-3-carboxylate
CID 121226767
dimethyl 4-tert-butylcyclopentane-1,2-dicarboxylate
CID 545084
methyl (2R,4R)-4-methyloxetane-2-carboxylate
CID 77068268
(1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 138633499
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl (1S,3S,5R)-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate
CID 124744890
methyl 3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate
CID 112757544
4-O-tert-butyl 2-O-methyl bicyclo[3.1.0]hexane-2,4-dicarboxylate
CID 53488450

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,4R,6S,7aS)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate?
The IUPAC name of methyl (2S,3aR,4R,6S,7aS)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate (CID 124676353) is methyl (2S,3aR,4R,6S,7aS)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate.
What is the SMILES notation for methyl (2S,3aR,4R,6S,7aS)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate?
The canonical SMILES for methyl (2S,3aR,4R,6S,7aS)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate is COC(=O)[C@@H]1C[C@H](C(F)(F)F)C[C@@H]2O[C@@H](C)C[C@@H]21.
What is the InChIKey of methyl (2S,3aR,4R,6S,7aS)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate?
The InChIKey is VXJXCKXDICWVST-OEZYJKACSA-N. The full InChI is InChI=1S/C12H17F3O3/c1-6-3-8-9(11(16)17-2)4-7(12(13,14)15)5-10(8)18-6/h6-10H,3-5H2,1-2H3/t6-,7-,8+,9+,10-/m0/s1.
What are the key properties of methyl (2S,3aR,4R,6S,7aS)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate?
methyl (2S,3aR,4R,6S,7aS)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate has a molecular weight of 266.26 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,4R,6S,7aS)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate is sourced from PubChem (CID 124676353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).