(3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C28H29FN2O8 — CID 23805450

About (3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23805450) has the molecular formula C28H29FN2O8 and a molecular weight of 540.54 g/mol. Its IUPAC name is (3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 23805450
• Molecular Formula: C28H29FN2O8
• Molecular Weight: 540.54 g/mol
• Exact Mass: 540.19
• IUPAC Name: (3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: C/C(=C\c1ccc(O)c(F)c1)CC[C@@H](O)C1=C(CO)C[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]1CO
• InChI: InChI=1S/C28H29FN2O8/c1-15(9-16-6-8-23(34)22(29)10-16)5-7-24(35)25-17(13-32)11-20-26(21(25)14-33)28(37)30(27(20)36)18-3-2-4-19(12-18)31(38)39/h2-4,6,8-10,12,20-21,24,26,32-35H,5,7,11,13-14H2,1H3/b15-9+/t20-,21+,24-,26-/m1/s1
• InChIKey: YWMCQFMSCMTEQK-WEKVZFBZSA-N
• XLogP: 3.09
• TPSA: 161.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23805450) is (3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C/C(=C\c1ccc(O)c(F)c1)CC[C@@H](O)C1=C(CO)C[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]1CO.

What is the InChIKey of (3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is YWMCQFMSCMTEQK-WEKVZFBZSA-N. The full InChI is InChI=1S/C28H29FN2O8/c1-15(9-16-6-8-23(34)22(29)10-16)5-7-24(35)25-17(13-32)11-20-26(21(25)14-33)28(37)30(27(20)36)18-3-2-4-19(12-18)31(38)39/h2-4,6,8-10,12,20-21,24,26,32-35H,5,7,11,13-14H2,1H3/b15-9+/t20-,21+,24-,26-/m1/s1.

What are the key properties of (3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 540.54 g/mol, XLogP of 3.09, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23805450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).