(4R,4aS,7aS,12bS)-7-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol

C19H23NO4 — CID 163658025

About (4R,4aS,7aS,12bS)-7-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol

(4R,4aS,7aS,12bS)-7-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (PubChem CID 163658025) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (4R,4aS,7aS,12bS)-7-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.

Molecular Properties

• Compound Name: (4R,4aS,7aS,12bS)-7-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
• PubChem CID: 163658025
• Molecular Formula: C19H23NO4
• Molecular Weight: 329.40 g/mol
• Exact Mass: 329.16
• IUPAC Name: (4R,4aS,7aS,12bS)-7-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
• SMILES: COc1ccc2c3c1O[C@H]1C(CO)C=C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C19H23NO4/c1-20-8-7-18-15-11-3-4-13(23-2)16(15)24-17(18)12(10-21)5-6-19(18,22)14(20)9-11/h3-6,12,14,17,21-22H,7-10H2,1-2H3/t12?,14-,17+,18+,19-/m1/s1
• InChIKey: IRXPPBXNTKCSLK-RUKINGDASA-N
• XLogP: 0.86
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.40
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS,12bS)-7-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?

The IUPAC name of (4R,4aS,7aS,12bS)-7-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (CID 163658025) is (4R,4aS,7aS,12bS)-7-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.

What is the SMILES notation for (4R,4aS,7aS,12bS)-7-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?

The canonical SMILES for (4R,4aS,7aS,12bS)-7-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is COc1ccc2c3c1O[C@H]1C(CO)C=C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.

What is the InChIKey of (4R,4aS,7aS,12bS)-7-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?

The InChIKey is IRXPPBXNTKCSLK-RUKINGDASA-N. The full InChI is InChI=1S/C19H23NO4/c1-20-8-7-18-15-11-3-4-13(23-2)16(15)24-17(18)12(10-21)5-6-19(18,22)14(20)9-11/h3-6,12,14,17,21-22H,7-10H2,1-2H3/t12?,14-,17+,18+,19-/m1/s1.

What are the key properties of (4R,4aS,7aS,12bS)-7-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?

(4R,4aS,7aS,12bS)-7-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol has a molecular weight of 329.40 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7aS,12bS)-7-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is sourced from PubChem (CID 163658025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).