(4R,4aR,12bS)-4a,13,13-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

C18H21NO3 — CID 59666355

About (4R,4aR,12bS)-4a,13,13-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

(4R,4aR,12bS)-4a,13,13-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (PubChem CID 59666355) has the molecular formula C18H21NO3 and a molecular weight of 308.42 g/mol. Its IUPAC name is (4R,4aR,12bS)-4a,13,13-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol.

Molecular Properties

• Compound Name: (4R,4aR,12bS)-4a,13,13-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
• PubChem CID: 59666355
• Molecular Formula: C18H21NO3
• Molecular Weight: 308.42 g/mol
• Exact Mass: 308.21
• IUPAC Name: (4R,4aR,12bS)-4a,13,13-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
• SMILES: [2H]C([2H])([2H])Oc1ccc2c3c1OC1C(O)C=C[C@@]4([2H])[C@H](N(C([2H])([2H])[2H])CC[C@]314)C2([2H])[2H]
• InChI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13?,17?,18-/m0/s1/i1D3,2D3,9D2,11D
• InChIKey: OROGSEYTTFOCAN-FUDPOVFWSA-N
• XLogP: 1.50
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.42
LogP ≤ 5	1.50
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 (4R,4aR,12bS)-4a,13,13-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?

The IUPAC name of (4R,4aR,12bS)-4a,13,13-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (CID 59666355) is (4R,4aR,12bS)-4a,13,13-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol.

What is the SMILES notation for (4R,4aR,12bS)-4a,13,13-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?

The canonical SMILES for (4R,4aR,12bS)-4a,13,13-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is [2H]C([2H])([2H])Oc1ccc2c3c1OC1C(O)C=C[C@@]4([2H])[C@H](N(C([2H])([2H])[2H])CC[C@]314)C2([2H])[2H].

What is the InChIKey of (4R,4aR,12bS)-4a,13,13-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?

The InChIKey is OROGSEYTTFOCAN-FUDPOVFWSA-N. The full InChI is InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13?,17?,18-/m0/s1/i1D3,2D3,9D2,11D.

What are the key properties of (4R,4aR,12bS)-4a,13,13-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?

(4R,4aR,12bS)-4a,13,13-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol has a molecular weight of 308.42 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,12bS)-4a,13,13-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is sourced from PubChem (CID 59666355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).