[(1S)-1-[(2S,4Z,7Z,10Z)-16-oxo-1-oxacyclohexadeca-4,7,10-trien-2-yl]propyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C28H35F3O5 — CID 10649314

IUPAC[(1S)-1-[(2S,4Z,7Z,10Z)-16-oxo-1-oxacyclohexadeca-4,7,10-trien-2-yl]propyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCC[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@@H]1C/C=C\C/C=C\C/C=C\CCCCC(=O)O1
InChIInChI=1S/C28H35F3O5/c1-3-23(36-26(33)27(34-2,28(29,30)31)22-18-14-13-15-19-22)24-20-16-11-9-7-5-4-6-8-10-12-17-21-25(32)35-24/h5-8,11,13-16,18-19,23-24H,3-4,9-10,12,17,20-21H2,1-2H3/b7-5-,8-6-,16-11-/t23-,24-,27-/m0/s1
InChIKeyGMUVXLBLTRWJCT-XEXSLXAVSA-N
MW508.58 g/mol
LogP6.74
Rot. Bonds6

About [(1S)-1-[(2S,4Z,7Z,10Z)-16-oxo-1-oxacyclohexadeca-4,7,10-trien-2-yl]propyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1S)-1-[(2S,4Z,7Z,10Z)-16-oxo-1-oxacyclohexadeca-4,7,10-trien-2-yl]propyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10649314) has the molecular formula C28H35F3O5 and a molecular weight of 508.58 g/mol. Its IUPAC name is [(1S)-1-[(2S,4Z,7Z,10Z)-16-oxo-1-oxacyclohexadeca-4,7,10-trien-2-yl]propyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S)-1-[(2S,4Z,7Z,10Z)-16-oxo-1-oxacyclohexadeca-4,7,10-trien-2-yl]propyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10649314
Molecular FormulaC28H35F3O5
Molecular Weight508.58 g/mol
Exact Mass508.24
IUPAC Name[(1S)-1-[(2S,4Z,7Z,10Z)-16-oxo-1-oxacyclohexadeca-4,7,10-trien-2-yl]propyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCC[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@@H]1C/C=C\C/C=C\C/C=C\CCCCC(=O)O1
InChIInChI=1S/C28H35F3O5/c1-3-23(36-26(33)27(34-2,28(29,30)31)22-18-14-13-15-19-22)24-20-16-11-9-7-5-4-6-8-10-12-17-21-25(32)35-24/h5-8,11,13-16,18-19,23-24H,3-4,9-10,12,17,20-21H2,1-2H3/b7-5-,8-6-,16-11-/t23-,24-,27-/m0/s1
InChIKeyGMUVXLBLTRWJCT-XEXSLXAVSA-N
XLogP6.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(2S,4Z,7Z,10Z)-16-oxo-1-oxacyclohexadeca-4,7,10-trien-2-yl]propyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

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CID 100956115
[(3S,5S)-5-hydroxyhexan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
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2-[(1S,2R)-2-hydroxycyclopent-3-en-1-yl]ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
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methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate
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methyl (Z)-7-[(1R,2S,3S,5S)-3-[(1S,2R)-2-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]cyclopropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]hept-6-enoate
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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S,4Z,7Z,10Z)-16-oxo-1-oxacyclohexadeca-4,7,10-trien-2-yl]propyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1S)-1-[(2S,4Z,7Z,10Z)-16-oxo-1-oxacyclohexadeca-4,7,10-trien-2-yl]propyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10649314) is [(1S)-1-[(2S,4Z,7Z,10Z)-16-oxo-1-oxacyclohexadeca-4,7,10-trien-2-yl]propyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1S)-1-[(2S,4Z,7Z,10Z)-16-oxo-1-oxacyclohexadeca-4,7,10-trien-2-yl]propyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1S)-1-[(2S,4Z,7Z,10Z)-16-oxo-1-oxacyclohexadeca-4,7,10-trien-2-yl]propyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CC[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@@H]1C/C=C\C/C=C\C/C=C\CCCCC(=O)O1.
What is the InChIKey of [(1S)-1-[(2S,4Z,7Z,10Z)-16-oxo-1-oxacyclohexadeca-4,7,10-trien-2-yl]propyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is GMUVXLBLTRWJCT-XEXSLXAVSA-N. The full InChI is InChI=1S/C28H35F3O5/c1-3-23(36-26(33)27(34-2,28(29,30)31)22-18-14-13-15-19-22)24-20-16-11-9-7-5-4-6-8-10-12-17-21-25(32)35-24/h5-8,11,13-16,18-19,23-24H,3-4,9-10,12,17,20-21H2,1-2H3/b7-5-,8-6-,16-11-/t23-,24-,27-/m0/s1.
What are the key properties of [(1S)-1-[(2S,4Z,7Z,10Z)-16-oxo-1-oxacyclohexadeca-4,7,10-trien-2-yl]propyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1S)-1-[(2S,4Z,7Z,10Z)-16-oxo-1-oxacyclohexadeca-4,7,10-trien-2-yl]propyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 508.58 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2S,4Z,7Z,10Z)-16-oxo-1-oxacyclohexadeca-4,7,10-trien-2-yl]propyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10649314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).