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

C22H28NO4+ — CID 25123782

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

(4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one (PubChem CID 25123782) has the molecular formula C22H28NO4+ and a molecular weight of 370.47 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one.

Molecular Properties

• Compound Name: (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
• PubChem CID: 25123782
• Molecular Formula: C22H28NO4+
• Molecular Weight: 370.47 g/mol
• Exact Mass: 370.20
• IUPAC Name: (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
• SMILES: C[N+]1(CC2CCC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
• InChI: InChI=1S/C22H27NO4/c1-23(12-13-3-2-4-13)10-9-21-18-14-5-6-15(24)19(18)27-20(21)16(25)7-8-22(21,26)17(23)11-14/h5-6,13,17,20,26H,2-4,7-12H2,1H3/p+1/t17-,20+,21+,22-,23?/m1/s1
• InChIKey: AGDREYUXKARRNN-KFHWHHTRSA-O
• XLogP: 2.06
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.47
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one (CID 25123782) is (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one.

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

The canonical SMILES for (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one is C[N+]1(CC2CCC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.

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

The InChIKey is AGDREYUXKARRNN-KFHWHHTRSA-O. The full InChI is InChI=1S/C22H27NO4/c1-23(12-13-3-2-4-13)10-9-21-18-14-5-6-15(24)19(18)27-20(21)16(25)7-8-22(21,26)17(23)11-14/h5-6,13,17,20,26H,2-4,7-12H2,1H3/p+1/t17-,20+,21+,22-,23?/m1/s1.

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

(4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one has a molecular weight of 370.47 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one is sourced from PubChem (CID 25123782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).