[(2R)-1-[(5S,6S)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C25H29F3O4 — CID 122363578

IUPAC[(2R)-1-[(5S,6S)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C[C@]1(C)CCC=C(C[C@@H](C)OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)[C@@H]1C(=C)C=O
InChIInChI=1S/C25H29F3O4/c1-6-23(4)14-10-11-19(21(23)17(2)16-29)15-18(3)32-22(30)24(31-5,25(26,27)28)20-12-8-7-9-13-20/h6-9,11-13,16,18,21H,1-2,10,14-15H2,3-5H3/t18-,21+,23-,24+/m1/s1
InChIKeyODQBJGWUWUUVAO-LJAMWKNPSA-N
MW450.50 g/mol
LogP5.70
Rot. Bonds9

About [(2R)-1-[(5S,6S)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2R)-1-[(5S,6S)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 122363578) has the molecular formula C25H29F3O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is [(2R)-1-[(5S,6S)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2R)-1-[(5S,6S)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID122363578
Molecular FormulaC25H29F3O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name[(2R)-1-[(5S,6S)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C[C@]1(C)CCC=C(C[C@@H](C)OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)[C@@H]1C(=C)C=O
InChIInChI=1S/C25H29F3O4/c1-6-23(4)14-10-11-19(21(23)17(2)16-29)15-18(3)32-22(30)24(31-5,25(26,27)28)20-12-8-7-9-13-20/h6-9,11-13,16,18,21H,1-2,10,14-15H2,3-5H3/t18-,21+,23-,24+/m1/s1
InChIKeyODQBJGWUWUUVAO-LJAMWKNPSA-N
XLogP5.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(5S,6S)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2R)-1-[(5S,6S)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 122363578) is [(2R)-1-[(5S,6S)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2R)-1-[(5S,6S)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2R)-1-[(5S,6S)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=C[C@]1(C)CCC=C(C[C@@H](C)OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)[C@@H]1C(=C)C=O.
What is the InChIKey of [(2R)-1-[(5S,6S)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is ODQBJGWUWUUVAO-LJAMWKNPSA-N. The full InChI is InChI=1S/C25H29F3O4/c1-6-23(4)14-10-11-19(21(23)17(2)16-29)15-18(3)32-22(30)24(31-5,25(26,27)28)20-12-8-7-9-13-20/h6-9,11-13,16,18,21H,1-2,10,14-15H2,3-5H3/t18-,21+,23-,24+/m1/s1.
What are the key properties of [(2R)-1-[(5S,6S)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2R)-1-[(5S,6S)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 450.50 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(5S,6S)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 122363578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).