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

C30H35F6NO4 — CID 87144184

IUPAC(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-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](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H35F6NO4/c1-16-7-5-6-8-20(16)25-22-14-37(27(39)40)26(28(2,3)4)21(22)9-10-23(25)41-24(15-38)17-11-18(29(31,32)33)13-19(12-17)30(34,35)36/h5-8,11-13,21-26,38H,9-10,14-15H2,1-4H3,(H,39,40)/t21-,22+,23-,24-,25-,26?/m0/s1
InChIKeyXSHJVPLJZVNOSI-ARIDHXCHSA-N
MW587.60 g/mol
LogP7.67
Rot. Bonds5

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

(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-1-tert-butyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid (PubChem CID 87144184) has the molecular formula C30H35F6NO4 and a molecular weight of 587.60 g/mol. Its IUPAC name is (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-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-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-1-tert-butyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
PubChem CID87144184
Molecular FormulaC30H35F6NO4
Molecular Weight587.60 g/mol
Exact Mass587.25
IUPAC Name(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-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](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H35F6NO4/c1-16-7-5-6-8-20(16)25-22-14-37(27(39)40)26(28(2,3)4)21(22)9-10-23(25)41-24(15-38)17-11-18(29(31,32)33)13-19(12-17)30(34,35)36/h5-8,11-13,21-26,38H,9-10,14-15H2,1-4H3,(H,39,40)/t21-,22+,23-,24-,25-,26?/m0/s1
InChIKeyXSHJVPLJZVNOSI-ARIDHXCHSA-N
XLogP7.67
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.60
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-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-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-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-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-1-tert-butyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid (CID 87144184) is (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-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-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-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-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-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](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-1-tert-butyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
The InChIKey is XSHJVPLJZVNOSI-ARIDHXCHSA-N. The full InChI is InChI=1S/C30H35F6NO4/c1-16-7-5-6-8-20(16)25-22-14-37(27(39)40)26(28(2,3)4)21(22)9-10-23(25)41-24(15-38)17-11-18(29(31,32)33)13-19(12-17)30(34,35)36/h5-8,11-13,21-26,38H,9-10,14-15H2,1-4H3,(H,39,40)/t21-,22+,23-,24-,25-,26?/m0/s1.
What are the key properties of (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-1-tert-butyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-1-tert-butyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid has a molecular weight of 587.60 g/mol, XLogP of 7.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-1-tert-butyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid is sourced from PubChem (CID 87144184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).