(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C33H30F6N2O7 — CID 23918323

About (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23918323) has the molecular formula C33H30F6N2O7 and a molecular weight of 680.60 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 23918323
• Molecular Formula: C33H30F6N2O7
• Molecular Weight: 680.60 g/mol
• Exact Mass: 680.20
• IUPAC Name: (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: O=C1[C@@H]2[C@@H](CC(CO)=C([C@H](O)CC/C(=C/c3ccc(CO)o3)c3ccccn3)[C@@H]2CO)C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H30F6N2O7/c34-32(35,36)19-11-20(33(37,38)39)13-21(12-19)41-30(46)24-10-18(14-42)28(25(16-44)29(24)31(41)47)27(45)7-4-17(26-3-1-2-8-40-26)9-22-5-6-23(15-43)48-22/h1-3,5-6,8-9,11-13,24-25,27,29,42-45H,4,7,10,14-16H2/b17-9-/t24-,25+,27-,29-/m1/s1
• InChIKey: JLDRAPFHDKXJQH-HMTWQSAPSA-N
• XLogP: 4.99
• TPSA: 144.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.60
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23918323) is (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2[C@@H](CC(CO)=C([C@H](O)CC/C(=C/c3ccc(CO)o3)c3ccccn3)[C@@H]2CO)C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is JLDRAPFHDKXJQH-HMTWQSAPSA-N. The full InChI is InChI=1S/C33H30F6N2O7/c34-32(35,36)19-11-20(33(37,38)39)13-21(12-19)41-30(46)24-10-18(14-42)28(25(16-44)29(24)31(41)47)27(45)7-4-17(26-3-1-2-8-40-26)9-22-5-6-23(15-43)48-22/h1-3,5-6,8-9,11-13,24-25,27,29,42-45H,4,7,10,14-16H2/b17-9-/t24-,25+,27-,29-/m1/s1.

What are the key properties of (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 680.60 g/mol, XLogP of 4.99, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23918323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).