[(1S,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C25H27F3O6 — CID 11677359

IUPAC[(1S,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C1C(=O)OC[C@H]1[C@H](/C=C(\C)CC(=O)C=C(C)C)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H27F3O6/c1-15(2)11-19(29)12-16(3)13-21(20-14-33-22(30)17(20)4)34-23(31)24(32-5,25(26,27)28)18-9-7-6-8-10-18/h6-11,13,20-21H,4,12,14H2,1-3,5H3/b16-13+/t20-,21+,24-/m1/s1
InChIKeyHQDKERRWLFZLAQ-WLRGVQHKSA-N
MW480.48 g/mol
LogP4.60
Rot. Bonds9

About [(1S,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1S,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 11677359) has the molecular formula C25H27F3O6 and a molecular weight of 480.48 g/mol. Its IUPAC name is [(1S,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID11677359
Molecular FormulaC25H27F3O6
Molecular Weight480.48 g/mol
Exact Mass480.18
IUPAC Name[(1S,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C1C(=O)OC[C@H]1[C@H](/C=C(\C)CC(=O)C=C(C)C)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H27F3O6/c1-15(2)11-19(29)12-16(3)13-21(20-14-33-22(30)17(20)4)34-23(31)24(32-5,25(26,27)28)18-9-7-6-8-10-18/h6-11,13,20-21H,4,12,14H2,1-3,5H3/b16-13+/t20-,21+,24-/m1/s1
InChIKeyHQDKERRWLFZLAQ-WLRGVQHKSA-N
XLogP4.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

FR 62765
CID 128354
(2-Oxooxolan-3-yl) 4-propan-2-ylbenzoate
CID 16285858
[4-(trifluoromethyl)phenyl]methyl (1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 137661813
methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]hept-5-enoate
CID 118713854
methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]hept-5-enoate
CID 118713855
5-Methyl-4-oxo-5-(3-trifluoromethyl-phenyl)-4,5-dihydro-furan-2-carboxylic acid
CID 11219885
5-(2,4-Difluoro-phenyl)-5-methyl-4-oxo-4,5-dihydro-furan-2-carboxylic acid
CID 11322761
5-(2,6-Difluoro-phenyl)-5-methyl-4-oxo-4,5-dihydro-furan-2-carboxylic acid
CID 11322762
5-(3,4-Difluoro-phenyl)-5-methyl-4-oxo-4,5-dihydro-furan-2-carboxylic acid
CID 11470798
ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-[4-(trifluoromethyl)phenyl]acetate
CID 127049141
ethyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-phenylacetate
CID 127049457
ethyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-[2-(trifluoromethyl)phenyl]acetate
CID 127049458

Frequently Asked Questions

What is the IUPAC name of [(1S,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1S,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 11677359) is [(1S,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1S,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1S,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=C1C(=O)OC[C@H]1[C@H](/C=C(\C)CC(=O)C=C(C)C)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1S,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is HQDKERRWLFZLAQ-WLRGVQHKSA-N. The full InChI is InChI=1S/C25H27F3O6/c1-15(2)11-19(29)12-16(3)13-21(20-14-33-22(30)17(20)4)34-23(31)24(32-5,25(26,27)28)18-9-7-6-8-10-18/h6-11,13,20-21H,4,12,14H2,1-3,5H3/b16-13+/t20-,21+,24-/m1/s1.
What are the key properties of [(1S,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1S,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 480.48 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 11677359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).