1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,3R)-2,3-diacetyloxybutanedioate

C33H41NO13 — CID 122671187

About 1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,3R)-2,3-diacetyloxybutanedioate

1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,3R)-2,3-diacetyloxybutanedioate (PubChem CID 122671187) has the molecular formula C33H41NO13 and a molecular weight of 659.69 g/mol. Its IUPAC name is 1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,3R)-2,3-diacetyloxybutanedioate.

Molecular Properties

• Compound Name: 1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,3R)-2,3-diacetyloxybutanedioate
• PubChem CID: 122671187
• Molecular Formula: C33H41NO13
• Molecular Weight: 659.69 g/mol
• Exact Mass: 659.26
• IUPAC Name: 1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,3R)-2,3-diacetyloxybutanedioate
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)OC(C)C(=O)OC(C)(C)C)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C33H41NO13/c1-16(28(37)47-31(4,5)6)42-29(38)25(43-17(2)35)26(44-18(3)36)30(39)45-21-11-12-33(40)22-15-19-9-10-20(41-8)24-23(19)32(33,27(21)46-24)13-14-34(22)7/h9-11,16,22,25-27,40H,12-15H2,1-8H3/t16?,22-,25-,26-,27+,32+,33-/m1/s1
• InChIKey: AGSDVCQPRAYJDD-NBJMRRTASA-N
• XLogP: 1.65
• TPSA: 173.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.69
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,3R)-2,3-diacetyloxybutanedioate?

The IUPAC name of 1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,3R)-2,3-diacetyloxybutanedioate (CID 122671187) is 1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,3R)-2,3-diacetyloxybutanedioate.

What is the SMILES notation for 1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,3R)-2,3-diacetyloxybutanedioate?

The canonical SMILES for 1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,3R)-2,3-diacetyloxybutanedioate is COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)OC(C)C(=O)OC(C)(C)C)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.

What is the InChIKey of 1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,3R)-2,3-diacetyloxybutanedioate?

The InChIKey is AGSDVCQPRAYJDD-NBJMRRTASA-N. The full InChI is InChI=1S/C33H41NO13/c1-16(28(37)47-31(4,5)6)42-29(38)25(43-17(2)35)26(44-18(3)36)30(39)45-21-11-12-33(40)22-15-19-9-10-20(41-8)24-23(19)32(33,27(21)46-24)13-14-34(22)7/h9-11,16,22,25-27,40H,12-15H2,1-8H3/t16?,22-,25-,26-,27+,32+,33-/m1/s1.

What are the key properties of 1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,3R)-2,3-diacetyloxybutanedioate?

1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,3R)-2,3-diacetyloxybutanedioate has a molecular weight of 659.69 g/mol, XLogP of 1.65, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,3R)-2,3-diacetyloxybutanedioate is sourced from PubChem (CID 122671187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).