(3S,4S,4aS,7aR,12bS)-3-[cyclopropyl(hydroxy)methyl]-4a,9,10-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

C21H26NO6+ — CID 58380412

About (3S,4S,4aS,7aR,12bS)-3-[cyclopropyl(hydroxy)methyl]-4a,9,10-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

(3S,4S,4aS,7aR,12bS)-3-[cyclopropyl(hydroxy)methyl]-4a,9,10-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one (PubChem CID 58380412) has the molecular formula C21H26NO6+ and a molecular weight of 388.44 g/mol. Its IUPAC name is (3S,4S,4aS,7aR,12bS)-3-[cyclopropyl(hydroxy)methyl]-4a,9,10-trihydroxy-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: (3S,4S,4aS,7aR,12bS)-3-[cyclopropyl(hydroxy)methyl]-4a,9,10-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
• PubChem CID: 58380412
• Molecular Formula: C21H26NO6+
• Molecular Weight: 388.44 g/mol
• Exact Mass: 388.18
• IUPAC Name: (3S,4S,4aS,7aR,12bS)-3-[cyclopropyl(hydroxy)methyl]-4a,9,10-trihydroxy-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(C(O)C2CC2)CC[C@]23c4c5cc(O)c(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@@H]1C5
• InChI: InChI=1S/C21H25NO6/c1-22(19(26)10-2-3-10)7-6-20-15-11-8-13(24)16(25)17(15)28-18(20)12(23)4-5-21(20,27)14(22)9-11/h8,10,14,18-19,26-27H,2-7,9H2,1H3,(H-,24,25)/p+1/t14-,18-,19?,20-,21+,22-/m0/s1
• InChIKey: JSZNGBFSNMBVPA-RWDBSITESA-O
• XLogP: 0.69
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.44
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,4aS,7aR,12bS)-3-[cyclopropyl(hydroxy)methyl]-4a,9,10-trihydroxy-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 (3S,4S,4aS,7aR,12bS)-3-[cyclopropyl(hydroxy)methyl]-4a,9,10-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one (CID 58380412) is (3S,4S,4aS,7aR,12bS)-3-[cyclopropyl(hydroxy)methyl]-4a,9,10-trihydroxy-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 (3S,4S,4aS,7aR,12bS)-3-[cyclopropyl(hydroxy)methyl]-4a,9,10-trihydroxy-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 (3S,4S,4aS,7aR,12bS)-3-[cyclopropyl(hydroxy)methyl]-4a,9,10-trihydroxy-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(C(O)C2CC2)CC[C@]23c4c5cc(O)c(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@@H]1C5.

What is the InChIKey of (3S,4S,4aS,7aR,12bS)-3-[cyclopropyl(hydroxy)methyl]-4a,9,10-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?

The InChIKey is JSZNGBFSNMBVPA-RWDBSITESA-O. The full InChI is InChI=1S/C21H25NO6/c1-22(19(26)10-2-3-10)7-6-20-15-11-8-13(24)16(25)17(15)28-18(20)12(23)4-5-21(20,27)14(22)9-11/h8,10,14,18-19,26-27H,2-7,9H2,1H3,(H-,24,25)/p+1/t14-,18-,19?,20-,21+,22-/m0/s1.

What are the key properties of (3S,4S,4aS,7aR,12bS)-3-[cyclopropyl(hydroxy)methyl]-4a,9,10-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?

(3S,4S,4aS,7aR,12bS)-3-[cyclopropyl(hydroxy)methyl]-4a,9,10-trihydroxy-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 388.44 g/mol, XLogP of 0.69, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,4aS,7aR,12bS)-3-[cyclopropyl(hydroxy)methyl]-4a,9,10-trihydroxy-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 58380412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).