ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptane-3-carboxylate

C19H21F3O5 — CID 102283067

IUPACethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptane-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@]2(C(C)(C)O)OC(=O)[C@H]2[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H21F3O5/c1-4-26-15(23)12-9-18(17(2,3)25)14(16(24)27-18)13(12)10-5-7-11(8-6-10)19(20,21)22/h5-8,12-14,25H,4,9H2,1-3H3/t12-,13-,14-,18-/m1/s1
InChIKeyMGMMHFUFRYPRAT-UHQDVWGKSA-N
MW386.37 g/mol
LogP3.05
Rot. Bonds4

About ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptane-3-carboxylate

ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 102283067) has the molecular formula C19H21F3O5 and a molecular weight of 386.37 g/mol. Its IUPAC name is ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID102283067
Molecular FormulaC19H21F3O5
Molecular Weight386.37 g/mol
Exact Mass386.13
IUPAC Nameethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptane-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@]2(C(C)(C)O)OC(=O)[C@H]2[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H21F3O5/c1-4-26-15(23)12-9-18(17(2,3)25)14(16(24)27-18)13(12)10-5-7-11(8-6-10)19(20,21)22/h5-8,12-14,25H,4,9H2,1-3H3/t12-,13-,14-,18-/m1/s1
InChIKeyMGMMHFUFRYPRAT-UHQDVWGKSA-N
XLogP3.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptane-3-carboxylate with MolForge

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Related Compounds

ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 25208649
ethyl (3aS,5R,6R,6aS)-3a-hydroxy-3,3-dimethyl-1-oxo-6-phenyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-5-carboxylate
CID 25208652
Dimethy 5-methyl-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730028
(1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-phenyl-3-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptan-7-one
CID 102283072
ethyl (3aS,5S,6R,6aS)-3a-hydroxy-3,3-dimethyl-1-oxo-6-phenyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-5-carboxylate
CID 25208650
ethyl (1R,2S,3R,5S)-5-(2-hydroxypropan-2-yl)-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 25208651
ethyl (1S,2R,3R,5R)-2-(4-bromophenyl)-5-(2-hydroxypropan-2-yl)-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 102283066
ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-naphthalen-1-yl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 102283068

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptane-3-carboxylate (CID 102283067) is ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptane-3-carboxylate is CCOC(=O)[C@@H]1C[C@@]2(C(C)(C)O)OC(=O)[C@H]2[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is MGMMHFUFRYPRAT-UHQDVWGKSA-N. The full InChI is InChI=1S/C19H21F3O5/c1-4-26-15(23)12-9-18(17(2,3)25)14(16(24)27-18)13(12)10-5-7-11(8-6-10)19(20,21)22/h5-8,12-14,25H,4,9H2,1-3H3/t12-,13-,14-,18-/m1/s1.
What are the key properties of ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptane-3-carboxylate?
ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 386.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 102283067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).