4-O-[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 1-O-tert-butyl (2S)-2-methylbutanedioate

C35H41NO8 — CID 122682162

About 4-O-[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 1-O-tert-butyl (2S)-2-methylbutanedioate

4-O-[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 1-O-tert-butyl (2S)-2-methylbutanedioate (PubChem CID 122682162) has the molecular formula C35H41NO8 and a molecular weight of 603.71 g/mol. Its IUPAC name is 4-O-[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 1-O-tert-butyl (2S)-2-methylbutanedioate.

Molecular Properties

• Compound Name: 4-O-[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 1-O-tert-butyl (2S)-2-methylbutanedioate
• PubChem CID: 122682162
• Molecular Formula: C35H41NO8
• Molecular Weight: 603.71 g/mol
• Exact Mass: 603.28
• IUPAC Name: 4-O-[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 1-O-tert-butyl (2S)-2-methylbutanedioate
• SMILES: Cc1ccc2c3c1O[C@H]1C(OC(=O)[C@@H](OC(=O)C[C@H](C)C(=O)OC(C)(C)C)c4ccccc4)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C35H41NO8/c1-20-12-13-23-19-25-35(40)15-14-24(30-34(35,16-17-36(25)6)27(23)28(20)43-30)41-32(39)29(22-10-8-7-9-11-22)42-26(37)18-21(2)31(38)44-33(3,4)5/h7-14,21,25,29-30,40H,15-19H2,1-6H3/t21-,25+,29-,30-,34-,35+/m0/s1
• InChIKey: NTMHDKWAAVOWIY-TUKDWCQNSA-N
• XLogP: 4.47
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.71
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 1-O-tert-butyl (2S)-2-methylbutanedioate?

The IUPAC name of 4-O-[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 1-O-tert-butyl (2S)-2-methylbutanedioate (CID 122682162) is 4-O-[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 1-O-tert-butyl (2S)-2-methylbutanedioate.

What is the SMILES notation for 4-O-[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 1-O-tert-butyl (2S)-2-methylbutanedioate?

The canonical SMILES for 4-O-[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 1-O-tert-butyl (2S)-2-methylbutanedioate is Cc1ccc2c3c1O[C@H]1C(OC(=O)[C@@H](OC(=O)C[C@H](C)C(=O)OC(C)(C)C)c4ccccc4)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.

What is the InChIKey of 4-O-[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 1-O-tert-butyl (2S)-2-methylbutanedioate?

The InChIKey is NTMHDKWAAVOWIY-TUKDWCQNSA-N. The full InChI is InChI=1S/C35H41NO8/c1-20-12-13-23-19-25-35(40)15-14-24(30-34(35,16-17-36(25)6)27(23)28(20)43-30)41-32(39)29(22-10-8-7-9-11-22)42-26(37)18-21(2)31(38)44-33(3,4)5/h7-14,21,25,29-30,40H,15-19H2,1-6H3/t21-,25+,29-,30-,34-,35+/m0/s1.

What are the key properties of 4-O-[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 1-O-tert-butyl (2S)-2-methylbutanedioate?

4-O-[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 1-O-tert-butyl (2S)-2-methylbutanedioate has a molecular weight of 603.71 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 1-O-tert-butyl (2S)-2-methylbutanedioate is sourced from PubChem (CID 122682162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).