methyl (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate

C28H35NO6 — CID 23805586

About methyl (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate

methyl (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate (PubChem CID 23805586) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is methyl (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
• PubChem CID: 23805586
• Molecular Formula: C28H35NO6
• Molecular Weight: 481.59 g/mol
• Exact Mass: 481.25
• IUPAC Name: methyl (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
• SMILES: CCCC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3)CCC)OC[C@@H]2[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2C1
• InChI: InChI=1S/C28H35NO6/c1-4-6-17(14-18-8-11-20(30)12-9-18)10-13-23-24-19(7-5-2)15-21-25(22(24)16-35-23)27(32)29(26(21)31)28(33)34-3/h8-9,11-12,14,21-23,25,30H,4-7,10,13,15-16H2,1-3H3/b17-14+/t21-,22+,23-,25-/m1/s1
• InChIKey: YMAGTIJRTUZSHY-DPOVKYQMSA-N
• XLogP: 5.24
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.59
LogP ≤ 5	5.24
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 methyl (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate?

The IUPAC name of methyl (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate (CID 23805586) is methyl (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate.

What is the SMILES notation for methyl (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate?

The canonical SMILES for methyl (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate is CCCC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3)CCC)OC[C@@H]2[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2C1.

What is the InChIKey of methyl (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate?

The InChIKey is YMAGTIJRTUZSHY-DPOVKYQMSA-N. The full InChI is InChI=1S/C28H35NO6/c1-4-6-17(14-18-8-11-20(30)12-9-18)10-13-23-24-19(7-5-2)15-21-25(22(24)16-35-23)27(32)29(26(21)31)28(33)34-3/h8-9,11-12,14,21-23,25,30H,4-7,10,13,15-16H2,1-3H3/b17-14+/t21-,22+,23-,25-/m1/s1.

What are the key properties of methyl (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate?

methyl (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate has a molecular weight of 481.59 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate is sourced from PubChem (CID 23805586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).