[(1S,4S,5S)-7-oxo-4-phenyl-2-propan-2-yloxy-1-(trifluoromethyl)-3-bicyclo[3.2.0]hept-2-enyl] acetate

C19H19F3O4 — CID 132507517

IUPAC[(1S,4S,5S)-7-oxo-4-phenyl-2-propan-2-yloxy-1-(trifluoromethyl)-3-bicyclo[3.2.0]hept-2-enyl] acetate
SMILESCC(=O)OC1=C(OC(C)C)[C@]2(C(F)(F)F)C(=O)C[C@H]2[C@H]1c1ccccc1
InChIInChI=1S/C19H19F3O4/c1-10(2)25-17-16(26-11(3)23)15(12-7-5-4-6-8-12)13-9-14(24)18(13,17)19(20,21)22/h4-8,10,13,15H,9H2,1-3H3/t13-,15+,18+/m0/s1
InChIKeyLYNYMUVCVCMVGW-JCKWVBRZSA-N
MW368.35 g/mol
LogP4.12
Rot. Bonds4

About [(1S,4S,5S)-7-oxo-4-phenyl-2-propan-2-yloxy-1-(trifluoromethyl)-3-bicyclo[3.2.0]hept-2-enyl] acetate

[(1S,4S,5S)-7-oxo-4-phenyl-2-propan-2-yloxy-1-(trifluoromethyl)-3-bicyclo[3.2.0]hept-2-enyl] acetate (PubChem CID 132507517) has the molecular formula C19H19F3O4 and a molecular weight of 368.35 g/mol. Its IUPAC name is [(1S,4S,5S)-7-oxo-4-phenyl-2-propan-2-yloxy-1-(trifluoromethyl)-3-bicyclo[3.2.0]hept-2-enyl] acetate.

Molecular Properties

Compound Name[(1S,4S,5S)-7-oxo-4-phenyl-2-propan-2-yloxy-1-(trifluoromethyl)-3-bicyclo[3.2.0]hept-2-enyl] acetate
PubChem CID132507517
Molecular FormulaC19H19F3O4
Molecular Weight368.35 g/mol
Exact Mass368.12
IUPAC Name[(1S,4S,5S)-7-oxo-4-phenyl-2-propan-2-yloxy-1-(trifluoromethyl)-3-bicyclo[3.2.0]hept-2-enyl] acetate
SMILESCC(=O)OC1=C(OC(C)C)[C@]2(C(F)(F)F)C(=O)C[C@H]2[C@H]1c1ccccc1
InChIInChI=1S/C19H19F3O4/c1-10(2)25-17-16(26-11(3)23)15(12-7-5-4-6-8-12)13-9-14(24)18(13,17)19(20,21)22/h4-8,10,13,15H,9H2,1-3H3/t13-,15+,18+/m0/s1
InChIKeyLYNYMUVCVCMVGW-JCKWVBRZSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,4S,5S)-7-oxo-4-phenyl-2-propan-2-yloxy-1-(trifluoromethyl)-3-bicyclo[3.2.0]hept-2-enyl] acetate with MolForge

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Related Compounds

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[(2R,3R)-2-phenyl-3-propan-2-yloxetan-3-yl] acetate
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CID 4992029
propan-2-yl (4S,7R)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
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CID 86015386
(4-oxo-3-phenylazetidin-2-yl) acetate
CID 18318993
[(1R,2R,3R,6R)-2-hydroxy-3,6-diphenylcyclohexyl] acetate
CID 38361315
2-(1,1-difluoro-2-methylpropyl)benzoic acid
CID 83856053
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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S)-7-oxo-4-phenyl-2-propan-2-yloxy-1-(trifluoromethyl)-3-bicyclo[3.2.0]hept-2-enyl] acetate?
The IUPAC name of [(1S,4S,5S)-7-oxo-4-phenyl-2-propan-2-yloxy-1-(trifluoromethyl)-3-bicyclo[3.2.0]hept-2-enyl] acetate (CID 132507517) is [(1S,4S,5S)-7-oxo-4-phenyl-2-propan-2-yloxy-1-(trifluoromethyl)-3-bicyclo[3.2.0]hept-2-enyl] acetate.
What is the SMILES notation for [(1S,4S,5S)-7-oxo-4-phenyl-2-propan-2-yloxy-1-(trifluoromethyl)-3-bicyclo[3.2.0]hept-2-enyl] acetate?
The canonical SMILES for [(1S,4S,5S)-7-oxo-4-phenyl-2-propan-2-yloxy-1-(trifluoromethyl)-3-bicyclo[3.2.0]hept-2-enyl] acetate is CC(=O)OC1=C(OC(C)C)[C@]2(C(F)(F)F)C(=O)C[C@H]2[C@H]1c1ccccc1.
What is the InChIKey of [(1S,4S,5S)-7-oxo-4-phenyl-2-propan-2-yloxy-1-(trifluoromethyl)-3-bicyclo[3.2.0]hept-2-enyl] acetate?
The InChIKey is LYNYMUVCVCMVGW-JCKWVBRZSA-N. The full InChI is InChI=1S/C19H19F3O4/c1-10(2)25-17-16(26-11(3)23)15(12-7-5-4-6-8-12)13-9-14(24)18(13,17)19(20,21)22/h4-8,10,13,15H,9H2,1-3H3/t13-,15+,18+/m0/s1.
What are the key properties of [(1S,4S,5S)-7-oxo-4-phenyl-2-propan-2-yloxy-1-(trifluoromethyl)-3-bicyclo[3.2.0]hept-2-enyl] acetate?
[(1S,4S,5S)-7-oxo-4-phenyl-2-propan-2-yloxy-1-(trifluoromethyl)-3-bicyclo[3.2.0]hept-2-enyl] acetate has a molecular weight of 368.35 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S)-7-oxo-4-phenyl-2-propan-2-yloxy-1-(trifluoromethyl)-3-bicyclo[3.2.0]hept-2-enyl] acetate is sourced from PubChem (CID 132507517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).