4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-1-(2,2,2-trifluoroethoxy)-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate

C39H47F3N2O6 — CID 10508892

IUPAC4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-1-(2,2,2-trifluoroethoxy)-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate
SMILESCC1=CC[C@H](C(C)C)[C@H]2/C=C(/C(=O)OCCCCc3ccccc3)[C@@]3(OCC(F)(F)F)C=C[C@](C)(O3)[C@@H](OC(=O)/C=C/c3cn(C)cn3)C[C@@H]12
InChIInChI=1S/C39H47F3N2O6/c1-26(2)30-16-14-27(3)31-22-34(49-35(45)17-15-29-23-44(5)25-43-29)37(4)18-19-38(50-37,48-24-39(40,41)42)33(21-32(30)31)36(46)47-20-10-9-13-28-11-7-6-8-12-28/h6-8,11-12,14-15,17-19,21,23,25-26,30-32,34H,9-10,13,16,20,22,24H2,1-5H3/b17-15+,33-21-/t30-,31+,32-,34+,37+,38-/m1/s1
InChIKeyJSOUYPANSLHZBP-ZUMRFTSSSA-N
MW696.81 g/mol
LogP7.72
Rot. Bonds12

About 4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-1-(2,2,2-trifluoroethoxy)-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate

4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-1-(2,2,2-trifluoroethoxy)-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate (PubChem CID 10508892) has the molecular formula C39H47F3N2O6 and a molecular weight of 696.81 g/mol. Its IUPAC name is 4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-1-(2,2,2-trifluoroethoxy)-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate.

Molecular Properties

Compound Name4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-1-(2,2,2-trifluoroethoxy)-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate
PubChem CID10508892
Molecular FormulaC39H47F3N2O6
Molecular Weight696.81 g/mol
Exact Mass696.34
IUPAC Name4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-1-(2,2,2-trifluoroethoxy)-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate
SMILESCC1=CC[C@H](C(C)C)[C@H]2/C=C(/C(=O)OCCCCc3ccccc3)[C@@]3(OCC(F)(F)F)C=C[C@](C)(O3)[C@@H](OC(=O)/C=C/c3cn(C)cn3)C[C@@H]12
InChIInChI=1S/C39H47F3N2O6/c1-26(2)30-16-14-27(3)31-22-34(49-35(45)17-15-29-23-44(5)25-43-29)37(4)18-19-38(50-37,48-24-39(40,41)42)33(21-32(30)31)36(46)47-20-10-9-13-28-11-7-6-8-12-28/h6-8,11-12,14-15,17-19,21,23,25-26,30-32,34H,9-10,13,16,20,22,24H2,1-5H3/b17-15+,33-21-/t30-,31+,32-,34+,37+,38-/m1/s1
InChIKeyJSOUYPANSLHZBP-ZUMRFTSSSA-N
XLogP7.72
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.81
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-1-(2,2,2-trifluoroethoxy)-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-1-(2,2,2-trifluoroethoxy)-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate?
The IUPAC name of 4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-1-(2,2,2-trifluoroethoxy)-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate (CID 10508892) is 4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-1-(2,2,2-trifluoroethoxy)-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate.
What is the SMILES notation for 4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-1-(2,2,2-trifluoroethoxy)-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate?
The canonical SMILES for 4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-1-(2,2,2-trifluoroethoxy)-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate is CC1=CC[C@H](C(C)C)[C@H]2/C=C(/C(=O)OCCCCc3ccccc3)[C@@]3(OCC(F)(F)F)C=C[C@](C)(O3)[C@@H](OC(=O)/C=C/c3cn(C)cn3)C[C@@H]12.
What is the InChIKey of 4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-1-(2,2,2-trifluoroethoxy)-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate?
The InChIKey is JSOUYPANSLHZBP-ZUMRFTSSSA-N. The full InChI is InChI=1S/C39H47F3N2O6/c1-26(2)30-16-14-27(3)31-22-34(49-35(45)17-15-29-23-44(5)25-43-29)37(4)18-19-38(50-37,48-24-39(40,41)42)33(21-32(30)31)36(46)47-20-10-9-13-28-11-7-6-8-12-28/h6-8,11-12,14-15,17-19,21,23,25-26,30-32,34H,9-10,13,16,20,22,24H2,1-5H3/b17-15+,33-21-/t30-,31+,32-,34+,37+,38-/m1/s1.
What are the key properties of 4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-1-(2,2,2-trifluoroethoxy)-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate?
4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-1-(2,2,2-trifluoroethoxy)-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate has a molecular weight of 696.81 g/mol, XLogP of 7.72, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-1-(2,2,2-trifluoroethoxy)-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate is sourced from PubChem (CID 10508892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).