(3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-tert-butyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid

C37H39F6NO5 — CID 87144523

IUPAC(3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-tert-butyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C(=O)O)C(C(C)(C)C)[C@H]2CC[C@@H]1O[C@H](COC(=O)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C37H39F6NO5/c1-21-10-8-9-13-26(21)31-28-19-44(34(46)47)32(35(2,3)4)27(28)14-15-29(31)49-30(20-48-33(45)22-11-6-5-7-12-22)23-16-24(36(38,39)40)18-25(17-23)37(41,42)43/h5-13,16-18,27-32H,14-15,19-20H2,1-4H3,(H,46,47)/t27-,28+,29-,30+,31-,32?/m0/s1
InChIKeyXTUOOAAOOADAGI-CZRCJVRHSA-N
MW691.71 g/mol
LogP9.53
Rot. Bonds7

About (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-tert-butyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid

(3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-tert-butyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid (PubChem CID 87144523) has the molecular formula C37H39F6NO5 and a molecular weight of 691.71 g/mol. Its IUPAC name is (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-tert-butyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name(3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-tert-butyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
PubChem CID87144523
Molecular FormulaC37H39F6NO5
Molecular Weight691.71 g/mol
Exact Mass691.27
IUPAC Name(3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-tert-butyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C(=O)O)C(C(C)(C)C)[C@H]2CC[C@@H]1O[C@H](COC(=O)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C37H39F6NO5/c1-21-10-8-9-13-26(21)31-28-19-44(34(46)47)32(35(2,3)4)27(28)14-15-29(31)49-30(20-48-33(45)22-11-6-5-7-12-22)23-16-24(36(38,39)40)18-25(17-23)37(41,42)43/h5-13,16-18,27-32H,14-15,19-20H2,1-4H3,(H,46,47)/t27-,28+,29-,30+,31-,32?/m0/s1
InChIKeyXTUOOAAOOADAGI-CZRCJVRHSA-N
XLogP9.53
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.71
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-tert-butyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-tert-butyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
The IUPAC name of (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-tert-butyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid (CID 87144523) is (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-tert-butyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid.
What is the SMILES notation for (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-tert-butyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
The canonical SMILES for (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-tert-butyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid is Cc1ccccc1[C@H]1[C@@H]2CN(C(=O)O)C(C(C)(C)C)[C@H]2CC[C@@H]1O[C@H](COC(=O)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-tert-butyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
The InChIKey is XTUOOAAOOADAGI-CZRCJVRHSA-N. The full InChI is InChI=1S/C37H39F6NO5/c1-21-10-8-9-13-26(21)31-28-19-44(34(46)47)32(35(2,3)4)27(28)14-15-29(31)49-30(20-48-33(45)22-11-6-5-7-12-22)23-16-24(36(38,39)40)18-25(17-23)37(41,42)43/h5-13,16-18,27-32H,14-15,19-20H2,1-4H3,(H,46,47)/t27-,28+,29-,30+,31-,32?/m0/s1.
What are the key properties of (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-tert-butyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
(3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-tert-butyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid has a molecular weight of 691.71 g/mol, XLogP of 9.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-tert-butyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid is sourced from PubChem (CID 87144523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).