(4aS,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol

C21H28NO4+ — CID 58380494

About (4aS,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol

(4aS,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol (PubChem CID 58380494) has the molecular formula C21H28NO4+ and a molecular weight of 358.46 g/mol. Its IUPAC name is (4aS,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol.

Molecular Properties

• Compound Name: (4aS,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol
• PubChem CID: 58380494
• Molecular Formula: C21H28NO4+
• Molecular Weight: 358.46 g/mol
• Exact Mass: 358.20
• IUPAC Name: (4aS,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol
• SMILES: C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4OC2C(O)CC[C@@]3(O)C1C5
• InChI: InChI=1S/C21H27NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,15-16,19,24-25H,2-3,6-11H2,1H3/p+1/t15?,16?,19?,20-,21+,22?/m0/s1
• InChIKey: ZDECYIARZVKYGM-PJJYBPIJSA-O
• XLogP: 1.46
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.46
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
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 (4aS,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol?

The IUPAC name of (4aS,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol (CID 58380494) is (4aS,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol.

What is the SMILES notation for (4aS,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol?

The canonical SMILES for (4aS,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol is C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4OC2C(O)CC[C@@]3(O)C1C5.

What is the InChIKey of (4aS,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol?

The InChIKey is ZDECYIARZVKYGM-PJJYBPIJSA-O. The full InChI is InChI=1S/C21H27NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,15-16,19,24-25H,2-3,6-11H2,1H3/p+1/t15?,16?,19?,20-,21+,22?/m0/s1.

What are the key properties of (4aS,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol?

(4aS,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol has a molecular weight of 358.46 g/mol, XLogP of 1.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol is sourced from PubChem (CID 58380494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).