[(1S,2S)-1-thiophen-2-yl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C28H24F6O6S — CID 15049082

IUPAC[(1S,2S)-1-thiophen-2-yl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)c1cccs1
InChIInChI=1S/C28H24F6O6S/c1-4-20(39-23(35)25(37-2,27(29,30)31)18-12-7-5-8-13-18)22(21-16-11-17-41-21)40-24(36)26(38-3,28(32,33)34)19-14-9-6-10-15-19/h4-17,20,22H,1H2,2-3H3/t20-,22-,25+,26+/m0/s1
InChIKeyGZDTYSIRIRLGIY-QZGNXELUSA-N
MW602.55 g/mol
LogP6.64
Rot. Bonds11

About [(1S,2S)-1-thiophen-2-yl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1S,2S)-1-thiophen-2-yl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 15049082) has the molecular formula C28H24F6O6S and a molecular weight of 602.55 g/mol. Its IUPAC name is [(1S,2S)-1-thiophen-2-yl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S,2S)-1-thiophen-2-yl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID15049082
Molecular FormulaC28H24F6O6S
Molecular Weight602.55 g/mol
Exact Mass602.12
IUPAC Name[(1S,2S)-1-thiophen-2-yl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)c1cccs1
InChIInChI=1S/C28H24F6O6S/c1-4-20(39-23(35)25(37-2,27(29,30)31)18-12-7-5-8-13-18)22(21-16-11-17-41-21)40-24(36)26(38-3,28(32,33)34)19-14-9-6-10-15-19/h4-17,20,22H,1H2,2-3H3/t20-,22-,25+,26+/m0/s1
InChIKeyGZDTYSIRIRLGIY-QZGNXELUSA-N
XLogP6.64
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.55
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 139190999
[(2S,3R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3-dihydro-1-benzothiophen-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-thiophen-2-yl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1S,2S)-1-thiophen-2-yl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 15049082) is [(1S,2S)-1-thiophen-2-yl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1S,2S)-1-thiophen-2-yl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1S,2S)-1-thiophen-2-yl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=C[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)c1cccs1.
What is the InChIKey of [(1S,2S)-1-thiophen-2-yl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is GZDTYSIRIRLGIY-QZGNXELUSA-N. The full InChI is InChI=1S/C28H24F6O6S/c1-4-20(39-23(35)25(37-2,27(29,30)31)18-12-7-5-8-13-18)22(21-16-11-17-41-21)40-24(36)26(38-3,28(32,33)34)19-14-9-6-10-15-19/h4-17,20,22H,1H2,2-3H3/t20-,22-,25+,26+/m0/s1.
What are the key properties of [(1S,2S)-1-thiophen-2-yl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1S,2S)-1-thiophen-2-yl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 602.55 g/mol, XLogP of 6.64, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-thiophen-2-yl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 15049082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).