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

C33H31F6NO5 — CID 87452784

IUPAC(3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-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@H]2CC[C@@H]1O[C@H](COC(=O)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H31F6NO5/c1-19-7-5-6-10-25(19)29-26-17-40(31(42)43)16-21(26)11-12-27(29)45-28(18-44-30(41)20-8-3-2-4-9-20)22-13-23(32(34,35)36)15-24(14-22)33(37,38)39/h2-10,13-15,21,26-29H,11-12,16-18H2,1H3,(H,42,43)/t21-,26-,27+,28-,29+/m1/s1
InChIKeyMWOAPACNVPWWIU-VHYABOGJSA-N
MW635.60 g/mol
LogP8.12
Rot. Bonds7

About (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-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]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid (PubChem CID 87452784) has the molecular formula C33H31F6NO5 and a molecular weight of 635.60 g/mol. Its IUPAC name is (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-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]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
PubChem CID87452784
Molecular FormulaC33H31F6NO5
Molecular Weight635.60 g/mol
Exact Mass635.21
IUPAC Name(3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-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@H]2CC[C@@H]1O[C@H](COC(=O)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H31F6NO5/c1-19-7-5-6-10-25(19)29-26-17-40(31(42)43)16-21(26)11-12-27(29)45-28(18-44-30(41)20-8-3-2-4-9-20)22-13-23(32(34,35)36)15-24(14-22)33(37,38)39/h2-10,13-15,21,26-29H,11-12,16-18H2,1H3,(H,42,43)/t21-,26-,27+,28-,29+/m1/s1
InChIKeyMWOAPACNVPWWIU-VHYABOGJSA-N
XLogP8.12
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.60
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-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]-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]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid (CID 87452784) is (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-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]-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]-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@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]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
The InChIKey is MWOAPACNVPWWIU-VHYABOGJSA-N. The full InChI is InChI=1S/C33H31F6NO5/c1-19-7-5-6-10-25(19)29-26-17-40(31(42)43)16-21(26)11-12-27(29)45-28(18-44-30(41)20-8-3-2-4-9-20)22-13-23(32(34,35)36)15-24(14-22)33(37,38)39/h2-10,13-15,21,26-29H,11-12,16-18H2,1H3,(H,42,43)/t21-,26-,27+,28-,29+/m1/s1.
What are the key properties of (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-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]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid has a molecular weight of 635.60 g/mol, XLogP of 8.12, 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]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid is sourced from PubChem (CID 87452784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).