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

C34H43NO6 — CID 23747277

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

(3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23747277) has the molecular formula C34H43NO6 and a molecular weight of 561.72 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 23747277
• Molecular Formula: C34H43NO6
• Molecular Weight: 561.72 g/mol
• Exact Mass: 561.31
• IUPAC Name: (3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: CC/C(=C\c1ccc(O)c2ccccc12)CC[C@@H](O)C1=C(COC)C[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]1CO
• InChI: InChI=1S/C34H43NO6/c1-3-21(17-22-14-16-29(37)26-12-8-7-11-25(22)26)13-15-30(38)31-23(20-41-2)18-27-32(28(31)19-36)34(40)35(33(27)39)24-9-5-4-6-10-24/h7-8,11-12,14,16-17,24,27-28,30,32,36-38H,3-6,9-10,13,15,18-20H2,1-2H3/b21-17+/t27-,28+,30-,32-/m1/s1
• InChIKey: MRPNVEAQSLATFH-BEFOEPMTSA-N
• XLogP: 5.37
• TPSA: 107.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.72
LogP ≤ 5	5.37
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-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23747277) is (3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-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-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC/C(=C\c1ccc(O)c2ccccc12)CC[C@@H](O)C1=C(COC)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-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is MRPNVEAQSLATFH-BEFOEPMTSA-N. The full InChI is InChI=1S/C34H43NO6/c1-3-21(17-22-14-16-29(37)26-12-8-7-11-25(22)26)13-15-30(38)31-23(20-41-2)18-27-32(28(31)19-36)34(40)35(33(27)39)24-9-5-4-6-10-24/h7-8,11-12,14,16-17,24,27-28,30,32,36-38H,3-6,9-10,13,15,18-20H2,1-2H3/b21-17+/t27-,28+,30-,32-/m1/s1.

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

(3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 561.72 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23747277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).