(4R,4aS,12bS)-3-methyl-4a-phosphanyloxy-9-phosphoroso-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C17H19NO4P2 — CID 58459945

About (4R,4aS,12bS)-3-methyl-4a-phosphanyloxy-9-phosphoroso-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aS,12bS)-3-methyl-4a-phosphanyloxy-9-phosphoroso-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 58459945) has the molecular formula C17H19NO4P2 and a molecular weight of 363.29 g/mol. Its IUPAC name is (4R,4aS,12bS)-3-methyl-4a-phosphanyloxy-9-phosphoroso-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

• Compound Name: (4R,4aS,12bS)-3-methyl-4a-phosphanyloxy-9-phosphoroso-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
• PubChem CID: 58459945
• Molecular Formula: C17H19NO4P2
• Molecular Weight: 363.29 g/mol
• Exact Mass: 363.08
• IUPAC Name: (4R,4aS,12bS)-3-methyl-4a-phosphanyloxy-9-phosphoroso-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
• SMILES: CN1CC[C@]23c4c5ccc(P=O)c4OC2C(=O)CC[C@@]3(OP)[C@H]1C5
• InChI: InChI=1S/C17H19NO4P2/c1-18-7-6-16-13-9-2-3-11(24-20)14(13)21-15(16)10(19)4-5-17(16,22-23)12(18)8-9/h2-3,12,15H,4-8,23H2,1H3/t12-,15?,16+,17-/m1/s1
• InChIKey: RWTSWUQHTGHCOE-VSYOVCOZSA-N
• XLogP: 1.77
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.29
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,4aS,12bS)-3-methyl-4a-phosphanyloxy-9-phosphoroso-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 58459945) is (4R,4aS,12bS)-3-methyl-4a-phosphanyloxy-9-phosphoroso-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

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

The canonical SMILES for (4R,4aS,12bS)-3-methyl-4a-phosphanyloxy-9-phosphoroso-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is CN1CC[C@]23c4c5ccc(P=O)c4OC2C(=O)CC[C@@]3(OP)[C@H]1C5.

What is the InChIKey of (4R,4aS,12bS)-3-methyl-4a-phosphanyloxy-9-phosphoroso-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

The InChIKey is RWTSWUQHTGHCOE-VSYOVCOZSA-N. The full InChI is InChI=1S/C17H19NO4P2/c1-18-7-6-16-13-9-2-3-11(24-20)14(13)21-15(16)10(19)4-5-17(16,22-23)12(18)8-9/h2-3,12,15H,4-8,23H2,1H3/t12-,15?,16+,17-/m1/s1.

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

(4R,4aS,12bS)-3-methyl-4a-phosphanyloxy-9-phosphoroso-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 363.29 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,12bS)-3-methyl-4a-phosphanyloxy-9-phosphoroso-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 58459945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).