(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C20H23NO4 — CID 169444664

About (4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 169444664) has the molecular formula C20H23NO4 and a molecular weight of 346.44 g/mol. Its IUPAC name is (4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

• Compound Name: (4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
• PubChem CID: 169444664
• Molecular Formula: C20H23NO4
• Molecular Weight: 346.44 g/mol
• Exact Mass: 346.19
• IUPAC Name: (4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
• SMILES: [2H]C([2H])=C([2H])C([2H])([2H])N1CC[C@@]23c4c5ccc(OC)c4O[C@@H]2C(=O)CC[C@]3(O)[C@@H]1C5
• InChI: InChI=1S/C20H23NO4/c1-3-9-21-10-8-19-16-12-4-5-14(24-2)17(16)25-18(19)13(22)6-7-20(19,23)15(21)11-12/h3-5,15,18,23H,1,6-11H2,2H3/t15-,18+,19+,20-/m0/s1/i1D2,3D,9D2
• InChIKey: SSVPTPGFVKXIRF-ACCDBQFCSA-N
• XLogP: 1.60
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.44
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	1
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 (4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

The IUPAC name of (4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 169444664) is (4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

What is the SMILES notation for (4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

The canonical SMILES for (4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is [2H]C([2H])=C([2H])C([2H])([2H])N1CC[C@@]23c4c5ccc(OC)c4O[C@@H]2C(=O)CC[C@]3(O)[C@@H]1C5.

What is the InChIKey of (4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

The InChIKey is SSVPTPGFVKXIRF-ACCDBQFCSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-9-21-10-8-19-16-12-4-5-14(24-2)17(16)25-18(19)13(22)6-7-20(19,23)15(21)11-12/h3-5,15,18,23H,1,6-11H2,2H3/t15-,18+,19+,20-/m0/s1/i1D2,3D,9D2.

What are the key properties of (4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 346.44 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 169444664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).