(4R,4aS,12bS)-4,6,6,13,13-pentadeuterio-4a-hydroxy-3-methyl-9-(trideuteriomethoxy)-1,2,5,7a-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C18H21NO4 — CID 59666552

About (4R,4aS,12bS)-4,6,6,13,13-pentadeuterio-4a-hydroxy-3-methyl-9-(trideuteriomethoxy)-1,2,5,7a-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aS,12bS)-4,6,6,13,13-pentadeuterio-4a-hydroxy-3-methyl-9-(trideuteriomethoxy)-1,2,5,7a-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 59666552) has the molecular formula C18H21NO4 and a molecular weight of 323.42 g/mol. Its IUPAC name is (4R,4aS,12bS)-4,6,6,13,13-pentadeuterio-4a-hydroxy-3-methyl-9-(trideuteriomethoxy)-1,2,5,7a-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

• Compound Name: (4R,4aS,12bS)-4,6,6,13,13-pentadeuterio-4a-hydroxy-3-methyl-9-(trideuteriomethoxy)-1,2,5,7a-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
• PubChem CID: 59666552
• Molecular Formula: C18H21NO4
• Molecular Weight: 323.42 g/mol
• Exact Mass: 323.20
• IUPAC Name: (4R,4aS,12bS)-4,6,6,13,13-pentadeuterio-4a-hydroxy-3-methyl-9-(trideuteriomethoxy)-1,2,5,7a-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
• SMILES: [2H]C([2H])([2H])Oc1ccc2c3c1OC1C(=O)C([2H])([2H])C[C@]4(O)[C@@]31CCN(C)[C@]4([2H])C2([2H])[2H]
• InChI: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16?,17+,18-/m1/s1/i2D3,5D2,9D2,13D
• InChIKey: BRUQQQPBMZOVGD-FBCAGVIDSA-N
• XLogP: 1.05
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.42
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,12bS)-4,6,6,13,13-pentadeuterio-4a-hydroxy-3-methyl-9-(trideuteriomethoxy)-1,2,5,7a-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

The IUPAC name of (4R,4aS,12bS)-4,6,6,13,13-pentadeuterio-4a-hydroxy-3-methyl-9-(trideuteriomethoxy)-1,2,5,7a-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 59666552) is (4R,4aS,12bS)-4,6,6,13,13-pentadeuterio-4a-hydroxy-3-methyl-9-(trideuteriomethoxy)-1,2,5,7a-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

What is the SMILES notation for (4R,4aS,12bS)-4,6,6,13,13-pentadeuterio-4a-hydroxy-3-methyl-9-(trideuteriomethoxy)-1,2,5,7a-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

The canonical SMILES for (4R,4aS,12bS)-4,6,6,13,13-pentadeuterio-4a-hydroxy-3-methyl-9-(trideuteriomethoxy)-1,2,5,7a-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is [2H]C([2H])([2H])Oc1ccc2c3c1OC1C(=O)C([2H])([2H])C[C@]4(O)[C@@]31CCN(C)[C@]4([2H])C2([2H])[2H].

What is the InChIKey of (4R,4aS,12bS)-4,6,6,13,13-pentadeuterio-4a-hydroxy-3-methyl-9-(trideuteriomethoxy)-1,2,5,7a-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

The InChIKey is BRUQQQPBMZOVGD-FBCAGVIDSA-N. The full InChI is InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16?,17+,18-/m1/s1/i2D3,5D2,9D2,13D.

What are the key properties of (4R,4aS,12bS)-4,6,6,13,13-pentadeuterio-4a-hydroxy-3-methyl-9-(trideuteriomethoxy)-1,2,5,7a-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

(4R,4aS,12bS)-4,6,6,13,13-pentadeuterio-4a-hydroxy-3-methyl-9-(trideuteriomethoxy)-1,2,5,7a-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 323.42 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,12bS)-4,6,6,13,13-pentadeuterio-4a-hydroxy-3-methyl-9-(trideuteriomethoxy)-1,2,5,7a-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 59666552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).