(4R,4aS,6S,7aR,12bS)-6,11-dibromo-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C18H19Br2NO4 — CID 10027810

About (4R,4aS,6S,7aR,12bS)-6,11-dibromo-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aS,6S,7aR,12bS)-6,11-dibromo-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 10027810) has the molecular formula C18H19Br2NO4 and a molecular weight of 473.16 g/mol. Its IUPAC name is (4R,4aS,6S,7aR,12bS)-6,11-dibromo-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

• Compound Name: (4R,4aS,6S,7aR,12bS)-6,11-dibromo-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
• PubChem CID: 10027810
• Molecular Formula: C18H19Br2NO4
• Molecular Weight: 473.16 g/mol
• Exact Mass: 470.97
• IUPAC Name: (4R,4aS,6S,7aR,12bS)-6,11-dibromo-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
• SMILES: COc1cc(Br)c2c3c1O[C@H]1C(=O)[C@@H](Br)C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C18H19Br2NO4/c1-21-4-3-17-13-8-5-12(21)18(17,23)7-10(20)14(22)16(17)25-15(13)11(24-2)6-9(8)19/h6,10,12,16,23H,3-5,7H2,1-2H3/t10-,12+,16-,17-,18+/m0/s1
• InChIKey: JOIWBECPBKCGJU-QDODQBBXSA-N
• XLogP: 2.18
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.16
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6S,7aR,12bS)-6,11-dibromo-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

The IUPAC name of (4R,4aS,6S,7aR,12bS)-6,11-dibromo-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 10027810) is (4R,4aS,6S,7aR,12bS)-6,11-dibromo-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

What is the SMILES notation for (4R,4aS,6S,7aR,12bS)-6,11-dibromo-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

The canonical SMILES for (4R,4aS,6S,7aR,12bS)-6,11-dibromo-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is COc1cc(Br)c2c3c1O[C@H]1C(=O)[C@@H](Br)C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.

What is the InChIKey of (4R,4aS,6S,7aR,12bS)-6,11-dibromo-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

The InChIKey is JOIWBECPBKCGJU-QDODQBBXSA-N. The full InChI is InChI=1S/C18H19Br2NO4/c1-21-4-3-17-13-8-5-12(21)18(17,23)7-10(20)14(22)16(17)25-15(13)11(24-2)6-9(8)19/h6,10,12,16,23H,3-5,7H2,1-2H3/t10-,12+,16-,17-,18+/m0/s1.

What are the key properties of (4R,4aS,6S,7aR,12bS)-6,11-dibromo-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

(4R,4aS,6S,7aR,12bS)-6,11-dibromo-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 473.16 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,6S,7aR,12bS)-6,11-dibromo-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 10027810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).