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

C30H33ClN2O7 — CID 23918392

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

(3aS,4R,7aR)-5-[(E,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23918392) has the molecular formula C30H33ClN2O7 and a molecular weight of 569.05 g/mol. Its IUPAC name is (3aS,4R,7aR)-5-[(E,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,7aR)-5-[(E,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 23918392
• Molecular Formula: C30H33ClN2O7
• Molecular Weight: 569.05 g/mol
• Exact Mass: 568.20
• IUPAC Name: (3aS,4R,7aR)-5-[(E,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: CCCC1=C([C@H](O)CC/C(C)=C/c2ccc(O)cc2Cl)[C@H](CO)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2C1
• InChI: InChI=1S/C30H33ClN2O7/c1-3-5-19-13-23-28(30(38)32(29(23)37)20-6-4-7-21(14-20)33(39)40)24(16-34)27(19)26(36)11-8-17(2)12-18-9-10-22(35)15-25(18)31/h4,6-7,9-10,12,14-15,23-24,26,28,34-36H,3,5,8,11,13,16H2,1-2H3/b17-12+/t23-,24+,26-,28-/m1/s1
• InChIKey: UKFCETLWMZUKBF-MIOYMDEYSA-N
• XLogP: 5.41
• TPSA: 141.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.05
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4R,7aR)-5-[(E,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23918392) is (3aS,4R,7aR)-5-[(E,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

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

The canonical SMILES for (3aS,4R,7aR)-5-[(E,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCCC1=C([C@H](O)CC/C(C)=C/c2ccc(O)cc2Cl)[C@H](CO)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2C1.

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

The InChIKey is UKFCETLWMZUKBF-MIOYMDEYSA-N. The full InChI is InChI=1S/C30H33ClN2O7/c1-3-5-19-13-23-28(30(38)32(29(23)37)20-6-4-7-21(14-20)33(39)40)24(16-34)27(19)26(36)11-8-17(2)12-18-9-10-22(35)15-25(18)31/h4,6-7,9-10,12,14-15,23-24,26,28,34-36H,3,5,8,11,13,16H2,1-2H3/b17-12+/t23-,24+,26-,28-/m1/s1.

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

(3aS,4R,7aR)-5-[(E,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 569.05 g/mol, XLogP of 5.41, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,7aR)-5-[(E,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23918392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).