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

C11H15F3O3 — CID 129413287

IUPACmethyl (3aR,4S,6S,7aS)-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]2OCC[C@@H]21
InChIInChI=1S/C11H15F3O3/c1-16-10(15)8-4-6(11(12,13)14)5-9-7(8)2-3-17-9/h6-9H,2-5H2,1H3/t6-,7+,8-,9-/m0/s1
InChIKeyWPTOGFWOFRTAON-KZVJFYERSA-N
MW252.23 g/mol
LogP2.15
Rot. Bonds1

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

methyl (3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate (PubChem CID 129413287) has the molecular formula C11H15F3O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is methyl (3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate
PubChem CID129413287
Molecular FormulaC11H15F3O3
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Namemethyl (3aR,4S,6S,7aS)-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]2OCC[C@@H]21
InChIInChI=1S/C11H15F3O3/c1-16-10(15)8-4-6(11(12,13)14)5-9-7(8)2-3-17-9/h6-9H,2-5H2,1H3/t6-,7+,8-,9-/m0/s1
InChIKeyWPTOGFWOFRTAON-KZVJFYERSA-N
XLogP2.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

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
(3aS,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol
CID 99986329
(3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
CID 129413351
dimethyl 4-tert-butylcyclopentane-1,2-dicarboxylate
CID 545084
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 (2S,3R)-2-(difluoromethyl)oxolane-3-carboxylate
CID 99985992
methyl 3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate
CID 112757544
cis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate
CID 129381648
methyl (2R,3R,5R)-5-methyl-2-(trifluoromethyl)oxolane-3-carboxylate
CID 124745641
methyl (1S,5S,6S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.2.0]heptane-6-carboxylate
CID 71764493

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate?
The IUPAC name of methyl (3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate (CID 129413287) is methyl (3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate.
What is the SMILES notation for methyl (3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate?
The canonical SMILES for methyl (3aR,4S,6S,7aS)-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]2OCC[C@@H]21.
What is the InChIKey of methyl (3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate?
The InChIKey is WPTOGFWOFRTAON-KZVJFYERSA-N. The full InChI is InChI=1S/C11H15F3O3/c1-16-10(15)8-4-6(11(12,13)14)5-9-7(8)2-3-17-9/h6-9H,2-5H2,1H3/t6-,7+,8-,9-/m0/s1.
What are the key properties of methyl (3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate?
methyl (3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate has a molecular weight of 252.23 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate is sourced from PubChem (CID 129413287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).