[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-(2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoate

C33H33F3O7 — CID 155540990

IUPAC[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-(2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C(=C/c1cc(OC)ccc1OC)c1ccc(C(F)(F)F)cc1)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C33H33F3O7/c1-19-25-13-7-20(6-5-15-32(2)29(43-32)28(25)42-30(19)37)18-41-31(38)26(21-8-10-23(11-9-21)33(34,35)36)17-22-16-24(39-3)12-14-27(22)40-4/h6,8-12,14,16-17,25,28-29H,1,5,7,13,15,18H2,2-4H3/b20-6+,26-17+/t25-,28-,29-,32+/m0/s1
InChIKeyGQPDFAVJSHMXGB-HWLTWRQWSA-N
MW598.61 g/mol
LogP6.56
Rot. Bonds7

About [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-(2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoate

[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-(2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 155540990) has the molecular formula C33H33F3O7 and a molecular weight of 598.61 g/mol. Its IUPAC name is [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-(2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-(2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID155540990
Molecular FormulaC33H33F3O7
Molecular Weight598.61 g/mol
Exact Mass598.22
IUPAC Name[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-(2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C(=C/c1cc(OC)ccc1OC)c1ccc(C(F)(F)F)cc1)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C33H33F3O7/c1-19-25-13-7-20(6-5-15-32(2)29(43-32)28(25)42-30(19)37)18-41-31(38)26(21-8-10-23(11-9-21)33(34,35)36)17-22-16-24(39-3)12-14-27(22)40-4/h6,8-12,14,16-17,25,28-29H,1,5,7,13,15,18H2,2-4H3/b20-6+,26-17+/t25-,28-,29-,32+/m0/s1
InChIKeyGQPDFAVJSHMXGB-HWLTWRQWSA-N
XLogP6.56
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.61
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-(2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-(2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-(2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 155540990) is [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-(2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-(2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-(2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoate is C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C(=C/c1cc(OC)ccc1OC)c1ccc(C(F)(F)F)cc1)=C\CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-(2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is GQPDFAVJSHMXGB-HWLTWRQWSA-N. The full InChI is InChI=1S/C33H33F3O7/c1-19-25-13-7-20(6-5-15-32(2)29(43-32)28(25)42-30(19)37)18-41-31(38)26(21-8-10-23(11-9-21)33(34,35)36)17-22-16-24(39-3)12-14-27(22)40-4/h6,8-12,14,16-17,25,28-29H,1,5,7,13,15,18H2,2-4H3/b20-6+,26-17+/t25-,28-,29-,32+/m0/s1.
What are the key properties of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-(2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-(2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 598.61 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-(2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 155540990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).