(4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-2,3,4,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-ol;(4aS,7S,12bS)-7-ethoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;[(7S,12bS)-7-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol;[(7S,12bS)-7-ethoxy-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]methanol;dichloride

C99H125Cl2N5O18 — CID 159326053

About (4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-2,3,4,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-ol;(4aS,7S,12bS)-7-ethoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;[(7S,12bS)-7-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol;[(7S,12bS)-7-ethoxy-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]methanol;dichloride

(4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-2,3,4,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-ol;(4aS,7S,12bS)-7-ethoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;[(7S,12bS)-7-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol;[(7S,12bS)-7-ethoxy-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]methanol;dichloride (PubChem CID 159326053) has the molecular formula C99H125Cl2N5O18 and a molecular weight of 1744.01 g/mol. Its IUPAC name is (4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-2,3,4,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-ol;(4aS,7S,12bS)-7-ethoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;[(7S,12bS)-7-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol;[(7S,12bS)-7-ethoxy-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]methanol;dichloride.

Molecular Properties

• Compound Name: (4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-2,3,4,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-ol;(4aS,7S,12bS)-7-ethoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;[(7S,12bS)-7-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol;[(7S,12bS)-7-ethoxy-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]methanol;dichloride
• PubChem CID: 159326053
• Molecular Formula: C99H125Cl2N5O18
• Molecular Weight: 1744.01 g/mol
• Exact Mass: 1741.84
• IUPAC Name: (4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-2,3,4,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-ol;(4aS,7S,12bS)-7-ethoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;[(7S,12bS)-7-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol;[(7S,12bS)-7-ethoxy-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]methanol;dichloride
• SMILES: CCO[C@H]1C=CC2C3Cc4ccc(CO)c5c4[C@@]2(CCN3C)C1O5.CCO[C@H]1C=CC2C3Cc4ccc(CO)c5c4[C@@]2(CC[NH+]3C)C1O5.CCO[C@H]1C=C[C@@]2(O)C3Cc4ccc(CO)c5c4[C@@]2(CCN3C)C1O5.CCO[C@H]1C=C[C@@]2(O)C3Cc4ccc(CO)c5c4[C@@]2(CC[NH+]3C)C1O5.CCO[C@H]1C=C[C@@]2(O)C3Cc4ccc(O)c5c4[C@@]2(CCN3C)C1O5.[Cl-].[Cl-]
• InChI: InChI=1S/2C20H25NO4.2C20H25NO3.C19H23NO4.2ClH/c2*1-3-24-14-6-7-20(23)15-10-12-4-5-13(11-22)17-16(12)19(20,18(14)25-17)8-9-21(15)2;2*1-3-23-16-7-6-14-15-10-12-4-5-13(11-22)18-17(12)20(14,19(16)24-18)8-9-21(15)2;1-3-23-13-6-7-19(22)14-10-11-4-5-12(21)16-15(11)18(19,17(13)24-16)8-9-20(14)2;;/h2*4-7,14-15,18,22-23H,3,8-11H2,1-2H3;2*4-7,14-16,19,22H,3,8-11H2,1-2H3;4-7,13-14,17,21-22H,3,8-10H2,1-2H3;2*1H/t2*14-,15?,18?,19-,20+;2*14?,15?,16-,19?,20-;13-,14?,17?,18-,19+;;/m00000../s1
• InChIKey: NWCZRAILEQOHPU-GQOJTYEXSA-N
• XLogP: -1.12
• TPSA: 272.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1744.01
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-2,3,4,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-ol;(4aS,7S,12bS)-7-ethoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;[(7S,12bS)-7-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol;[(7S,12bS)-7-ethoxy-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]methanol;dichloride?

The IUPAC name of (4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-2,3,4,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-ol;(4aS,7S,12bS)-7-ethoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;[(7S,12bS)-7-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol;[(7S,12bS)-7-ethoxy-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]methanol;dichloride (CID 159326053) is (4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-2,3,4,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-ol;(4aS,7S,12bS)-7-ethoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;[(7S,12bS)-7-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol;[(7S,12bS)-7-ethoxy-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]methanol;dichloride.

What is the SMILES notation for (4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-2,3,4,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-ol;(4aS,7S,12bS)-7-ethoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;[(7S,12bS)-7-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol;[(7S,12bS)-7-ethoxy-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]methanol;dichloride?

The canonical SMILES for (4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-2,3,4,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-ol;(4aS,7S,12bS)-7-ethoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;[(7S,12bS)-7-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol;[(7S,12bS)-7-ethoxy-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]methanol;dichloride is CCO[C@H]1C=CC2C3Cc4ccc(CO)c5c4[C@@]2(CCN3C)C1O5.CCO[C@H]1C=CC2C3Cc4ccc(CO)c5c4[C@@]2(CC[NH+]3C)C1O5.CCO[C@H]1C=C[C@@]2(O)C3Cc4ccc(CO)c5c4[C@@]2(CCN3C)C1O5.CCO[C@H]1C=C[C@@]2(O)C3Cc4ccc(CO)c5c4[C@@]2(CC[NH+]3C)C1O5.CCO[C@H]1C=C[C@@]2(O)C3Cc4ccc(O)c5c4[C@@]2(CCN3C)C1O5.[Cl-].[Cl-].

What is the InChIKey of (4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-2,3,4,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-ol;(4aS,7S,12bS)-7-ethoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;[(7S,12bS)-7-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol;[(7S,12bS)-7-ethoxy-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]methanol;dichloride?

The InChIKey is NWCZRAILEQOHPU-GQOJTYEXSA-N. The full InChI is InChI=1S/2C20H25NO4.2C20H25NO3.C19H23NO4.2ClH/c2*1-3-24-14-6-7-20(23)15-10-12-4-5-13(11-22)17-16(12)19(20,18(14)25-17)8-9-21(15)2;2*1-3-23-16-7-6-14-15-10-12-4-5-13(11-22)18-17(12)20(14,19(16)24-18)8-9-21(15)2;1-3-23-13-6-7-19(22)14-10-11-4-5-12(21)16-15(11)18(19,17(13)24-16)8-9-20(14)2;;/h2*4-7,14-15,18,22-23H,3,8-11H2,1-2H3;2*4-7,14-16,19,22H,3,8-11H2,1-2H3;4-7,13-14,17,21-22H,3,8-10H2,1-2H3;2*1H/t2*14-,15?,18?,19-,20+;2*14?,15?,16-,19?,20-;13-,14?,17?,18-,19+;;/m00000../s1.

What are the key properties of (4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-2,3,4,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-ol;(4aS,7S,12bS)-7-ethoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;[(7S,12bS)-7-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol;[(7S,12bS)-7-ethoxy-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]methanol;dichloride?

(4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-2,3,4,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-ol;(4aS,7S,12bS)-7-ethoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;[(7S,12bS)-7-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol;[(7S,12bS)-7-ethoxy-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]methanol;dichloride has a molecular weight of 1744.01 g/mol, XLogP of -1.12, 14 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4aS,7S,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-2,3,4,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-ol;(4aS,7S,12bS)-7-ethoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;[(7S,12bS)-7-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol;[(7S,12bS)-7-ethoxy-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]methanol;dichloride is sourced from PubChem (CID 159326053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).