(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C39H50N2O5 — CID 23834501

About (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23834501) has the molecular formula C39H50N2O5 and a molecular weight of 626.84 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

• Compound Name: (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23834501
• Molecular Formula: C39H50N2O5
• Molecular Weight: 626.84 g/mol
• Exact Mass: 626.37
• IUPAC Name: (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: CCC/C(=C\c1cc(C)c(O)c(C)c1)CC[C@H]1OC[C@H]2C1=C(COC)C[C@H]1C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]12
• InChI: InChI=1S/C39H50N2O5/c1-5-9-27(20-29-18-25(2)37(42)26(3)19-29)12-13-34-35-30(23-45-4)21-32-36(33(35)24-46-34)39(44)41(38(32)43)31-14-16-40(17-15-31)22-28-10-7-6-8-11-28/h6-8,10-11,18-20,31-34,36,42H,5,9,12-17,21-24H2,1-4H3/b27-20+/t32-,33+,34-,36-/m1/s1
• InChIKey: RGLMFCXJADJPLL-CHJOPOESSA-N
• XLogP: 6.60
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.84
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
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 (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The IUPAC name of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23834501) is (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

What is the SMILES notation for (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The canonical SMILES for (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CCC/C(=C\c1cc(C)c(O)c(C)c1)CC[C@H]1OC[C@H]2C1=C(COC)C[C@H]1C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]12.

What is the InChIKey of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The InChIKey is RGLMFCXJADJPLL-CHJOPOESSA-N. The full InChI is InChI=1S/C39H50N2O5/c1-5-9-27(20-29-18-25(2)37(42)26(3)19-29)12-13-34-35-30(23-45-4)21-32-36(33(35)24-46-34)39(44)41(38(32)43)31-14-16-40(17-15-31)22-28-10-7-6-8-11-28/h6-8,10-11,18-20,31-34,36,42H,5,9,12-17,21-24H2,1-4H3/b27-20+/t32-,33+,34-,36-/m1/s1.

What are the key properties of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 626.84 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23834501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).