2-[(4S,6R,12bS)-9-methoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]propan-2-ol

C21H25NO3 — CID 98105704

About 2-[(4S,6R,12bS)-9-methoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]propan-2-ol

2-[(4S,6R,12bS)-9-methoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]propan-2-ol (PubChem CID 98105704) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[(4S,6R,12bS)-9-methoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[(4S,6R,12bS)-9-methoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]propan-2-ol
• PubChem CID: 98105704
• Molecular Formula: C21H25NO3
• Molecular Weight: 339.44 g/mol
• Exact Mass: 339.18
• IUPAC Name: 2-[(4S,6R,12bS)-9-methoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]propan-2-ol
• SMILES: COc1ccc2c3c1OC1=C[C@H](C(C)(C)O)C=C4[C@H](C2)N(C)CC[C@]143
• InChI: InChI=1S/C21H25NO3/c1-20(2,23)13-10-14-15-9-12-5-6-16(24-4)19-18(12)21(14,7-8-22(15)3)17(11-13)25-19/h5-6,10-11,13,15,23H,7-9H2,1-4H3/t13-,15+,21-/m1/s1
• InChIKey: JSOHAHOCGKYFFC-VWVPQACVSA-N
• XLogP: 2.80
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.44
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,6R,12bS)-9-methoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]propan-2-ol?

The IUPAC name of 2-[(4S,6R,12bS)-9-methoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]propan-2-ol (CID 98105704) is 2-[(4S,6R,12bS)-9-methoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]propan-2-ol.

What is the SMILES notation for 2-[(4S,6R,12bS)-9-methoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]propan-2-ol?

The canonical SMILES for 2-[(4S,6R,12bS)-9-methoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]propan-2-ol is COc1ccc2c3c1OC1=C[C@H](C(C)(C)O)C=C4[C@H](C2)N(C)CC[C@]143.

What is the InChIKey of 2-[(4S,6R,12bS)-9-methoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]propan-2-ol?

The InChIKey is JSOHAHOCGKYFFC-VWVPQACVSA-N. The full InChI is InChI=1S/C21H25NO3/c1-20(2,23)13-10-14-15-9-12-5-6-16(24-4)19-18(12)21(14,7-8-22(15)3)17(11-13)25-19/h5-6,10-11,13,15,23H,7-9H2,1-4H3/t13-,15+,21-/m1/s1.

What are the key properties of 2-[(4S,6R,12bS)-9-methoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]propan-2-ol?

2-[(4S,6R,12bS)-9-methoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]propan-2-ol has a molecular weight of 339.44 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,6R,12bS)-9-methoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]propan-2-ol is sourced from PubChem (CID 98105704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).