benzyl (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

C36H41F3N2O6 — CID 10532330

IUPACbenzyl (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)OCc3ccccc3)[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/C36H41F3N2O6/c1-23(2)27-13-11-24(3)28-18-31(46-32(42)14-12-26-19-41(5)22-40-26)34(4)15-16-35(47-34,45-21-36(37,38)39)30(17-29(27)28)33(43)44-20-25-9-7-6-8-10-25/h6-12,14-17,19,22-23,27-29,31H,13,18,20-21H2,1-5H3/b14-12+,30-17-/t27-,28+,29-,31+,34+,35-/m1/s1
InChIKeyOQHGGKKFAQFURU-NAVFBGRASA-N
MW654.73 g/mol
LogP6.89
Rot. Bonds9

About benzyl (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

benzyl (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 10532330) has the molecular formula C36H41F3N2O6 and a molecular weight of 654.73 g/mol. Its IUPAC name is benzyl (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 Namebenzyl (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 CID10532330
Molecular FormulaC36H41F3N2O6
Molecular Weight654.73 g/mol
Exact Mass654.29
IUPAC Namebenzyl (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)OCc3ccccc3)[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/C36H41F3N2O6/c1-23(2)27-13-11-24(3)28-18-31(46-32(42)14-12-26-19-41(5)22-40-26)34(4)15-16-35(47-34,45-21-36(37,38)39)30(17-29(27)28)33(43)44-20-25-9-7-6-8-10-25/h6-12,14-17,19,22-23,27-29,31H,13,18,20-21H2,1-5H3/b14-12+,30-17-/t27-,28+,29-,31+,34+,35-/m1/s1
InChIKeyOQHGGKKFAQFURU-NAVFBGRASA-N
XLogP6.89
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.73
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl (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 benzyl (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 benzyl (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 10532330) is benzyl (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 benzyl (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 benzyl (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)OCc3ccccc3)[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 benzyl (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 OQHGGKKFAQFURU-NAVFBGRASA-N. The full InChI is InChI=1S/C36H41F3N2O6/c1-23(2)27-13-11-24(3)28-18-31(46-32(42)14-12-26-19-41(5)22-40-26)34(4)15-16-35(47-34,45-21-36(37,38)39)30(17-29(27)28)33(43)44-20-25-9-7-6-8-10-25/h6-12,14-17,19,22-23,27-29,31H,13,18,20-21H2,1-5H3/b14-12+,30-17-/t27-,28+,29-,31+,34+,35-/m1/s1.
What are the key properties of benzyl (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?
benzyl (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 654.73 g/mol, XLogP of 6.89, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (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 10532330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).