[(1R,2S,7S,10R,11S,13S,14Z,15S)-14-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-2,5,5,10,15-pentamethyl-4,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C43H59F3O5 — CID 23241250

IUPAC[(1R,2S,7S,10R,11S,13S,14Z,15S)-14-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-2,5,5,10,15-pentamethyl-4,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@H]1C[C@H]2[C@@]3(C)CC[C@@H]4OC(C)(C)OC[C@]4(C)[C@@H]3CC[C@]2(C)/C1=C(C)/C=C/C=C(\C)CCC=C(C)C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C43H59F3O5/c1-28(2)16-14-17-29(3)18-15-19-30(4)36-32(50-37(47)42(48-10,43(44,45)46)31-20-12-11-13-21-31)26-34-39(7)25-23-35-41(9,27-49-38(5,6)51-35)33(39)22-24-40(34,36)8/h11-13,15-16,18-21,32-35H,14,17,22-27H2,1-10H3/b19-15+,29-18+,36-30+/t32-,33+,34-,35-,39-,40-,41+,42-/m0/s1
InChIKeySUCJSHQHHFQEGX-HLHVROECSA-N
MW712.93 g/mol
LogP10.96
Rot. Bonds9

About [(1R,2S,7S,10R,11S,13S,14Z,15S)-14-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-2,5,5,10,15-pentamethyl-4,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R,2S,7S,10R,11S,13S,14Z,15S)-14-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-2,5,5,10,15-pentamethyl-4,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 23241250) has the molecular formula C43H59F3O5 and a molecular weight of 712.93 g/mol. Its IUPAC name is [(1R,2S,7S,10R,11S,13S,14Z,15S)-14-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-2,5,5,10,15-pentamethyl-4,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,2S,7S,10R,11S,13S,14Z,15S)-14-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-2,5,5,10,15-pentamethyl-4,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID23241250
Molecular FormulaC43H59F3O5
Molecular Weight712.93 g/mol
Exact Mass712.43
IUPAC Name[(1R,2S,7S,10R,11S,13S,14Z,15S)-14-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-2,5,5,10,15-pentamethyl-4,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@H]1C[C@H]2[C@@]3(C)CC[C@@H]4OC(C)(C)OC[C@]4(C)[C@@H]3CC[C@]2(C)/C1=C(C)/C=C/C=C(\C)CCC=C(C)C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C43H59F3O5/c1-28(2)16-14-17-29(3)18-15-19-30(4)36-32(50-37(47)42(48-10,43(44,45)46)31-20-12-11-13-21-31)26-34-39(7)25-23-35-41(9,27-49-38(5,6)51-35)33(39)22-24-40(34,36)8/h11-13,15-16,18-21,32-35H,14,17,22-27H2,1-10H3/b19-15+,29-18+,36-30+/t32-,33+,34-,35-,39-,40-,41+,42-/m0/s1
InChIKeySUCJSHQHHFQEGX-HLHVROECSA-N
XLogP10.96
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.93
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2S,7S,10R,11S,13S,14Z,15S)-14-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-2,5,5,10,15-pentamethyl-4,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

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[(2R,4S)-2-[(3E)-3-methylhexa-3,5-dienyl]-6-oxooxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
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[(2R,4aR)-1,4a-dimethyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,7S,10R,11S,13S,14Z,15S)-14-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-2,5,5,10,15-pentamethyl-4,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R,2S,7S,10R,11S,13S,14Z,15S)-14-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-2,5,5,10,15-pentamethyl-4,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 23241250) is [(1R,2S,7S,10R,11S,13S,14Z,15S)-14-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-2,5,5,10,15-pentamethyl-4,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,2S,7S,10R,11S,13S,14Z,15S)-14-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-2,5,5,10,15-pentamethyl-4,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R,2S,7S,10R,11S,13S,14Z,15S)-14-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-2,5,5,10,15-pentamethyl-4,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)O[C@H]1C[C@H]2[C@@]3(C)CC[C@@H]4OC(C)(C)OC[C@]4(C)[C@@H]3CC[C@]2(C)/C1=C(C)/C=C/C=C(\C)CCC=C(C)C)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1R,2S,7S,10R,11S,13S,14Z,15S)-14-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-2,5,5,10,15-pentamethyl-4,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is SUCJSHQHHFQEGX-HLHVROECSA-N. The full InChI is InChI=1S/C43H59F3O5/c1-28(2)16-14-17-29(3)18-15-19-30(4)36-32(50-37(47)42(48-10,43(44,45)46)31-20-12-11-13-21-31)26-34-39(7)25-23-35-41(9,27-49-38(5,6)51-35)33(39)22-24-40(34,36)8/h11-13,15-16,18-21,32-35H,14,17,22-27H2,1-10H3/b19-15+,29-18+,36-30+/t32-,33+,34-,35-,39-,40-,41+,42-/m0/s1.
What are the key properties of [(1R,2S,7S,10R,11S,13S,14Z,15S)-14-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-2,5,5,10,15-pentamethyl-4,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R,2S,7S,10R,11S,13S,14Z,15S)-14-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-2,5,5,10,15-pentamethyl-4,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 712.93 g/mol, XLogP of 10.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,7S,10R,11S,13S,14Z,15S)-14-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-2,5,5,10,15-pentamethyl-4,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 23241250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).