(4R,4aS,7aS,12bS)-3-[dideuterio-(1-deuteriocyclopropyl)methyl]-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

C21H25NO3 — CID 71750904

About (4R,4aS,7aS,12bS)-3-[dideuterio-(1-deuteriocyclopropyl)methyl]-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

(4R,4aS,7aS,12bS)-3-[dideuterio-(1-deuteriocyclopropyl)methyl]-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (PubChem CID 71750904) has the molecular formula C21H25NO3 and a molecular weight of 342.45 g/mol. Its IUPAC name is (4R,4aS,7aS,12bS)-3-[dideuterio-(1-deuteriocyclopropyl)methyl]-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.

Molecular Properties

• Compound Name: (4R,4aS,7aS,12bS)-3-[dideuterio-(1-deuteriocyclopropyl)methyl]-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
• PubChem CID: 71750904
• Molecular Formula: C21H25NO3
• Molecular Weight: 342.45 g/mol
• Exact Mass: 342.20
• IUPAC Name: (4R,4aS,7aS,12bS)-3-[dideuterio-(1-deuteriocyclopropyl)methyl]-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
• SMILES: [2H]C1(C([2H])([2H])N2CC[C@]34c5c6ccc(O)c5O[C@H]3C(=C)CC[C@@]4(O)[C@H]2C6)CC1
• InChI: InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1/i11D2,13D
• InChIKey: WJBLNOPPDWQMCH-TVFUAGGXSA-N
• XLogP: 2.51
• TPSA: 52.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.45
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
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,4aS,7aS,12bS)-3-[dideuterio-(1-deuteriocyclopropyl)methyl]-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

The IUPAC name of (4R,4aS,7aS,12bS)-3-[dideuterio-(1-deuteriocyclopropyl)methyl]-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (CID 71750904) is (4R,4aS,7aS,12bS)-3-[dideuterio-(1-deuteriocyclopropyl)methyl]-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.

What is the SMILES notation for (4R,4aS,7aS,12bS)-3-[dideuterio-(1-deuteriocyclopropyl)methyl]-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

The canonical SMILES for (4R,4aS,7aS,12bS)-3-[dideuterio-(1-deuteriocyclopropyl)methyl]-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is [2H]C1(C([2H])([2H])N2CC[C@]34c5c6ccc(O)c5O[C@H]3C(=C)CC[C@@]4(O)[C@H]2C6)CC1.

What is the InChIKey of (4R,4aS,7aS,12bS)-3-[dideuterio-(1-deuteriocyclopropyl)methyl]-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

The InChIKey is WJBLNOPPDWQMCH-TVFUAGGXSA-N. The full InChI is InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1/i11D2,13D.

What are the key properties of (4R,4aS,7aS,12bS)-3-[dideuterio-(1-deuteriocyclopropyl)methyl]-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

(4R,4aS,7aS,12bS)-3-[dideuterio-(1-deuteriocyclopropyl)methyl]-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol has a molecular weight of 342.45 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7aS,12bS)-3-[dideuterio-(1-deuteriocyclopropyl)methyl]-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is sourced from PubChem (CID 71750904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).