4-[[(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]oxy]-4-oxobut-2-enoic acid

C22H23NO7 — CID 90751781

About 4-[[(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]oxy]-4-oxobut-2-enoic acid

4-[[(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]oxy]-4-oxobut-2-enoic acid (PubChem CID 90751781) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is 4-[[(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]oxy]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: 4-[[(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]oxy]-4-oxobut-2-enoic acid
• PubChem CID: 90751781
• Molecular Formula: C22H23NO7
• Molecular Weight: 413.43 g/mol
• Exact Mass: 413.15
• IUPAC Name: 4-[[(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]oxy]-4-oxobut-2-enoic acid
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)C=CC(=O)O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C22H23NO7/c1-23-10-9-21-18-12-3-4-13(28-2)19(18)30-20(21)14(29-17(26)6-5-16(24)25)7-8-22(21,27)15(23)11-12/h3-7,15,20,27H,8-11H2,1-2H3,(H,24,25)/t15-,20+,21+,22-/m1/s1
• InChIKey: QEHWFKQDRQHWJQ-NSEXGNSCSA-N
• XLogP: 1.16
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.43
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(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]oxy]-4-oxobut-2-enoic acid?

The IUPAC name of 4-[[(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]oxy]-4-oxobut-2-enoic acid (CID 90751781) is 4-[[(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]oxy]-4-oxobut-2-enoic acid.

What is the SMILES notation for 4-[[(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]oxy]-4-oxobut-2-enoic acid?

The canonical SMILES for 4-[[(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]oxy]-4-oxobut-2-enoic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)C=CC(=O)O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.

What is the InChIKey of 4-[[(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]oxy]-4-oxobut-2-enoic acid?

The InChIKey is QEHWFKQDRQHWJQ-NSEXGNSCSA-N. The full InChI is InChI=1S/C22H23NO7/c1-23-10-9-21-18-12-3-4-13(28-2)19(18)30-20(21)14(29-17(26)6-5-16(24)25)7-8-22(21,27)15(23)11-12/h3-7,15,20,27H,8-11H2,1-2H3,(H,24,25)/t15-,20+,21+,22-/m1/s1.

What are the key properties of 4-[[(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]oxy]-4-oxobut-2-enoic acid?

4-[[(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]oxy]-4-oxobut-2-enoic acid has a molecular weight of 413.43 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(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]oxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 90751781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).