tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methoxyamino]phenyl]propanoate

C31H40N2O5 — CID 87761220

About tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methoxyamino]phenyl]propanoate

tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methoxyamino]phenyl]propanoate (PubChem CID 87761220) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methoxyamino]phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methoxyamino]phenyl]propanoate
• PubChem CID: 87761220
• Molecular Formula: C31H40N2O5
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.29
• IUPAC Name: tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methoxyamino]phenyl]propanoate
• SMILES: CON(c1ccccc1CCC(=O)OC(C)(C)C)[C@H]1CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
• InChI: InChI=1S/C31H40N2O5/c1-30(2,3)38-26(35)15-11-19-8-6-7-9-22(19)33(36-5)23-13-12-21-24-18-20-10-14-25(34)28-27(20)31(21,29(23)37-28)16-17-32(24)4/h6-10,14,21,23-24,29,34H,11-13,15-18H2,1-5H3/t21-,23-,24+,29-,31-/m0/s1
• InChIKey: OIQWIQVCTHYDRA-HDOMGUSUSA-N
• XLogP: 4.77
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methoxyamino]phenyl]propanoate?

The IUPAC name of tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methoxyamino]phenyl]propanoate (CID 87761220) is tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methoxyamino]phenyl]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methoxyamino]phenyl]propanoate?

The canonical SMILES for tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methoxyamino]phenyl]propanoate is CON(c1ccccc1CCC(=O)OC(C)(C)C)[C@H]1CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.

What is the InChIKey of tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methoxyamino]phenyl]propanoate?

The InChIKey is OIQWIQVCTHYDRA-HDOMGUSUSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-30(2,3)38-26(35)15-11-19-8-6-7-9-22(19)33(36-5)23-13-12-21-24-18-20-10-14-25(34)28-27(20)31(21,29(23)37-28)16-17-32(24)4/h6-10,14,21,23-24,29,34H,11-13,15-18H2,1-5H3/t21-,23-,24+,29-,31-/m0/s1.

What are the key properties of tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methoxyamino]phenyl]propanoate?

tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methoxyamino]phenyl]propanoate has a molecular weight of 520.67 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methoxyamino]phenyl]propanoate is sourced from PubChem (CID 87761220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).