(4R,4aR,12bS)-4a,10,11-trideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline

C18H21NO3 — CID 59666658

About (4R,4aR,12bS)-4a,10,11-trideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline

(4R,4aR,12bS)-4a,10,11-trideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 59666658) has the molecular formula C18H21NO3 and a molecular weight of 306.41 g/mol. Its IUPAC name is (4R,4aR,12bS)-4a,10,11-trideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

• Compound Name: (4R,4aR,12bS)-4a,10,11-trideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
• PubChem CID: 59666658
• Molecular Formula: C18H21NO3
• Molecular Weight: 306.41 g/mol
• Exact Mass: 306.20
• IUPAC Name: (4R,4aR,12bS)-4a,10,11-trideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
• SMILES: [2H]OC1C=C[C@@]2([2H])[C@H]3Cc4c([2H])c([2H])c(OC([2H])([2H])[2H])c5c4[C@@]2(CCN3C)C1O5
• 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/i2D3,3D,6D,11D,20D
• InChIKey: OROGSEYTTFOCAN-ARBTXXTKSA-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	306.41
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,10,11-trideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?

The IUPAC name of (4R,4aR,12bS)-4a,10,11-trideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 59666658) is (4R,4aR,12bS)-4a,10,11-trideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline.

What is the SMILES notation for (4R,4aR,12bS)-4a,10,11-trideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?

The canonical SMILES for (4R,4aR,12bS)-4a,10,11-trideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline is [2H]OC1C=C[C@@]2([2H])[C@H]3Cc4c([2H])c([2H])c(OC([2H])([2H])[2H])c5c4[C@@]2(CCN3C)C1O5.

What is the InChIKey of (4R,4aR,12bS)-4a,10,11-trideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?

The InChIKey is OROGSEYTTFOCAN-ARBTXXTKSA-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/i2D3,3D,6D,11D,20D.

What are the key properties of (4R,4aR,12bS)-4a,10,11-trideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?

(4R,4aR,12bS)-4a,10,11-trideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 306.41 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,10,11-trideuterio-7-deuteriooxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 59666658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).