(4R,4aS,7aS,12bR)-3-(cyclopentylmethyl)-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol iodide

C24H32INO3 — CID 68812613

About (4R,4aS,7aS,12bR)-3-(cyclopentylmethyl)-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol iodide

(4R,4aS,7aS,12bR)-3-(cyclopentylmethyl)-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol iodide (PubChem CID 68812613) has the molecular formula C24H32INO3 and a molecular weight of 509.43 g/mol. Its IUPAC name is (4R,4aS,7aS,12bR)-3-(cyclopentylmethyl)-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol iodide.

Molecular Properties

• Compound Name: (4R,4aS,7aS,12bR)-3-(cyclopentylmethyl)-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol iodide
• PubChem CID: 68812613
• Molecular Formula: C24H32INO3
• Molecular Weight: 509.43 g/mol
• Exact Mass: 509.14
• IUPAC Name: (4R,4aS,7aS,12bR)-3-(cyclopentylmethyl)-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol iodide
• SMILES: C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CC[N+]3(C)CC2CCCC2)[C@H]1O5.[I-]
• InChI: InChI=1S/C24H31NO3.HI/c1-15-9-10-24(27)19-13-17-7-8-18(26)21-20(17)23(24,22(15)28-21)11-12-25(19,2)14-16-5-3-4-6-16;/h7-8,16,19,22,27H,1,3-6,9-14H2,2H3;1H/t19-,22+,23-,24-,25?;/m1./s1
• InChIKey: MZYLBOZXQMWBOE-BCENHZCMSA-N
• XLogP: 0.44
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.43
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS,12bR)-3-(cyclopentylmethyl)-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol iodide?

The IUPAC name of (4R,4aS,7aS,12bR)-3-(cyclopentylmethyl)-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol iodide (CID 68812613) is (4R,4aS,7aS,12bR)-3-(cyclopentylmethyl)-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol iodide.

What is the SMILES notation for (4R,4aS,7aS,12bR)-3-(cyclopentylmethyl)-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol iodide?

The canonical SMILES for (4R,4aS,7aS,12bR)-3-(cyclopentylmethyl)-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol iodide is C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CC[N+]3(C)CC2CCCC2)[C@H]1O5.[I-].

What is the InChIKey of (4R,4aS,7aS,12bR)-3-(cyclopentylmethyl)-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol iodide?

The InChIKey is MZYLBOZXQMWBOE-BCENHZCMSA-N. The full InChI is InChI=1S/C24H31NO3.HI/c1-15-9-10-24(27)19-13-17-7-8-18(26)21-20(17)23(24,22(15)28-21)11-12-25(19,2)14-16-5-3-4-6-16;/h7-8,16,19,22,27H,1,3-6,9-14H2,2H3;1H/t19-,22+,23-,24-,25?;/m1./s1.

What are the key properties of (4R,4aS,7aS,12bR)-3-(cyclopentylmethyl)-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol iodide?

(4R,4aS,7aS,12bR)-3-(cyclopentylmethyl)-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol iodide has a molecular weight of 509.43 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7aS,12bR)-3-(cyclopentylmethyl)-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol iodide is sourced from PubChem (CID 68812613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).