(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(1R,4E)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C38H36BrF6NO6 — CID 23747227

About (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(1R,4E)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(1R,4E)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23747227) has the molecular formula C38H36BrF6NO6 and a molecular weight of 796.60 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(1R,4E)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(1R,4E)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 23747227
• Molecular Formula: C38H36BrF6NO6
• Molecular Weight: 796.60 g/mol
• Exact Mass: 795.16
• IUPAC Name: (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(1R,4E)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: CCC/C(=C\c1cc(Br)ccc1O)CC[C@@H](O)C1=C(COc2ccccc2)C[C@H]2C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]1CO
• InChI: InChI=1S/C38H36BrF6NO6/c1-2-6-21(13-22-14-26(39)10-12-31(22)48)9-11-32(49)33-23(20-52-28-7-4-3-5-8-28)15-29-34(30(33)19-47)36(51)46(35(29)50)27-17-24(37(40,41)42)16-25(18-27)38(43,44)45/h3-5,7-8,10,12-14,16-18,29-30,32,34,47-49H,2,6,9,11,15,19-20H2,1H3/b21-13+/t29-,30+,32-,34-/m1/s1
• InChIKey: RKLGPOIOKQIGKG-BNFPGBSTSA-N
• XLogP: 8.71
• TPSA: 107.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.60
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(1R,4E)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(1R,4E)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23747227) is (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(1R,4E)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(1R,4E)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(1R,4E)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCC/C(=C\c1cc(Br)ccc1O)CC[C@@H](O)C1=C(COc2ccccc2)C[C@H]2C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]1CO.

What is the InChIKey of (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(1R,4E)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is RKLGPOIOKQIGKG-BNFPGBSTSA-N. The full InChI is InChI=1S/C38H36BrF6NO6/c1-2-6-21(13-22-14-26(39)10-12-31(22)48)9-11-32(49)33-23(20-52-28-7-4-3-5-8-28)15-29-34(30(33)19-47)36(51)46(35(29)50)27-17-24(37(40,41)42)16-25(18-27)38(43,44)45/h3-5,7-8,10,12-14,16-18,29-30,32,34,47-49H,2,6,9,11,15,19-20H2,1H3/b21-13+/t29-,30+,32-,34-/m1/s1.

What are the key properties of (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(1R,4E)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(1R,4E)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 796.60 g/mol, XLogP of 8.71, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(1R,4E)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23747227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).