(4R,4aS,7aR,12bS)-3-(2-ethylphenyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C33H33NO4 — CID 10994777

About (4R,4aS,7aR,12bS)-3-(2-ethylphenyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aS,7aR,12bS)-3-(2-ethylphenyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 10994777) has the molecular formula C33H33NO4 and a molecular weight of 507.63 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-3-(2-ethylphenyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

• Compound Name: (4R,4aS,7aR,12bS)-3-(2-ethylphenyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
• PubChem CID: 10994777
• Molecular Formula: C33H33NO4
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.24
• IUPAC Name: (4R,4aS,7aR,12bS)-3-(2-ethylphenyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
• SMILES: CCc1ccccc1N1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C=C[C@@]3(OCCCc2ccccc2)[C@H]1C5
• InChI: InChI=1S/C33H33NO4/c1-2-23-12-6-7-13-25(23)34-19-18-32-29-24-14-15-26(35)30(29)38-31(32)27(36)16-17-33(32,28(34)21-24)37-20-8-11-22-9-4-3-5-10-22/h3-7,9-10,12-17,28,31,35H,2,8,11,18-21H2,1H3/t28-,31+,32+,33-/m1/s1
• InChIKey: JNJIXLJFLZYPQA-KYXYXWHUSA-N
• XLogP: 5.32
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-3-(2-ethylphenyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

The IUPAC name of (4R,4aS,7aR,12bS)-3-(2-ethylphenyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 10994777) is (4R,4aS,7aR,12bS)-3-(2-ethylphenyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

What is the SMILES notation for (4R,4aS,7aR,12bS)-3-(2-ethylphenyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

The canonical SMILES for (4R,4aS,7aR,12bS)-3-(2-ethylphenyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is CCc1ccccc1N1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C=C[C@@]3(OCCCc2ccccc2)[C@H]1C5.

What is the InChIKey of (4R,4aS,7aR,12bS)-3-(2-ethylphenyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

The InChIKey is JNJIXLJFLZYPQA-KYXYXWHUSA-N. The full InChI is InChI=1S/C33H33NO4/c1-2-23-12-6-7-13-25(23)34-19-18-32-29-24-14-15-26(35)30(29)38-31(32)27(36)16-17-33(32,28(34)21-24)37-20-8-11-22-9-4-3-5-10-22/h3-7,9-10,12-17,28,31,35H,2,8,11,18-21H2,1H3/t28-,31+,32+,33-/m1/s1.

What are the key properties of (4R,4aS,7aR,12bS)-3-(2-ethylphenyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

(4R,4aS,7aR,12bS)-3-(2-ethylphenyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 507.63 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7aR,12bS)-3-(2-ethylphenyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 10994777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).