(3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one

C₁₂H₁₇NO₂ — CID 163573195

About (3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one

(3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one (PubChem CID 163573195) has the molecular formula C₁₂H₁₇NO₂ and a molecular weight of 207.27 g/mol. Its IUPAC name is (3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one.

Molecular Properties

• Compound Name: (3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one
• PubChem CID: 163573195
• Molecular Formula: C₁₂H₁₇NO₂
• Molecular Weight: 207.27 g/mol
• Exact Mass: 207.13
• IUPAC Name: (3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one
• SMILES: CC1=CC[C@@]23OC(=O)C[C@@H]2CNCC3C1
• InChI: InChI=1S/C12H17NO2/c1-8-2-3-12-9(4-8)6-13-7-10(12)5-11(14)15-12/h2,9-10,13H,3-7H2,1H3/t9?,10-,12+/m1/s1
• InChIKey: GBDZPPLYRBEEBM-YWTFCRFGSA-N
• XLogP: 1.25
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	207.27
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one?

The IUPAC name of (3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one (CID 163573195) is (3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one.

What is the SMILES notation for (3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one?

The canonical SMILES for (3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one is CC1=CC[C@@]23OC(=O)C[C@@H]2CNCC3C1.

What is the InChIKey of (3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one?

The InChIKey is GBDZPPLYRBEEBM-YWTFCRFGSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-2-3-12-9(4-8)6-13-7-10(12)5-11(14)15-12/h2,9-10,13H,3-7H2,1H3/t9?,10-,12+/m1/s1.

What are the key properties of (3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one?

(3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one has a molecular weight of 207.27 g/mol, XLogP of 1.25, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one is sourced from PubChem (CID 163573195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163573195 — identifiers, structure, computed properties (public domain)

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