(3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(3-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C31H43NO5 — CID 23974250

About (3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(3-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(3-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23974250) has the molecular formula C31H43NO5 and a molecular weight of 509.69 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(3-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(3-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 23974250
• Molecular Formula: C31H43NO5
• Molecular Weight: 509.69 g/mol
• Exact Mass: 509.31
• IUPAC Name: (3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(3-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: CC/C(=C\c1cccc(O)c1)CC[C@@H](O)C1=C(C(C)C)C[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]1CO
• InChI: InChI=1S/C31H43NO5/c1-4-20(15-21-9-8-12-23(34)16-21)13-14-27(35)28-24(19(2)3)17-25-29(26(28)18-33)31(37)32(30(25)36)22-10-6-5-7-11-22/h8-9,12,15-16,19,22,25-27,29,33-35H,4-7,10-11,13-14,17-18H2,1-3H3/b20-15+/t25-,26+,27-,29-/m1/s1
• InChIKey: VUHWKCSSQCSAEU-MESIWSNPSA-N
• XLogP: 5.23
• TPSA: 98.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.69
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(3-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(3-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23974250) is (3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(3-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(3-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(3-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC/C(=C\c1cccc(O)c1)CC[C@@H](O)C1=C(C(C)C)C[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]1CO.

What is the InChIKey of (3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(3-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is VUHWKCSSQCSAEU-MESIWSNPSA-N. The full InChI is InChI=1S/C31H43NO5/c1-4-20(15-21-9-8-12-23(34)16-21)13-14-27(35)28-24(19(2)3)17-25-29(26(28)18-33)31(37)32(30(25)36)22-10-6-5-7-11-22/h8-9,12,15-16,19,22,25-27,29,33-35H,4-7,10-11,13-14,17-18H2,1-3H3/b20-15+/t25-,26+,27-,29-/m1/s1.

What are the key properties of (3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(3-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(3-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 509.69 g/mol, XLogP of 5.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(3-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23974250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).