[(4R,4aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-methoxypropanoate

C23H29NO6 — CID 57102172

About [(4R,4aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-methoxypropanoate

[(4R,4aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-methoxypropanoate (PubChem CID 57102172) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is [(4R,4aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-methoxypropanoate.

Molecular Properties

• Compound Name: [(4R,4aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-methoxypropanoate
• PubChem CID: 57102172
• Molecular Formula: C23H29NO6
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.20
• IUPAC Name: [(4R,4aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-methoxypropanoate
• SMILES: COCCC(=O)OC1C=C[C@H]2[C@H]3Cc4ccc(OCOC)c5c4[C@@]2(CCN3C)C1O5
• InChI: InChI=1S/C23H29NO6/c1-24-10-9-23-15-5-7-18(29-19(25)8-11-26-2)22(23)30-21-17(28-13-27-3)6-4-14(20(21)23)12-16(15)24/h4-7,15-16,18,22H,8-13H2,1-3H3/t15-,16+,18?,22?,23-/m0/s1
• InChIKey: JPJXZNFYRLTMEK-ULTIHIAPSA-N
• XLogP: 2.06
• TPSA: 66.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-methoxypropanoate?

The IUPAC name of [(4R,4aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-methoxypropanoate (CID 57102172) is [(4R,4aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-methoxypropanoate.

What is the SMILES notation for [(4R,4aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-methoxypropanoate?

The canonical SMILES for [(4R,4aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-methoxypropanoate is COCCC(=O)OC1C=C[C@H]2[C@H]3Cc4ccc(OCOC)c5c4[C@@]2(CCN3C)C1O5.

What is the InChIKey of [(4R,4aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-methoxypropanoate?

The InChIKey is JPJXZNFYRLTMEK-ULTIHIAPSA-N. The full InChI is InChI=1S/C23H29NO6/c1-24-10-9-23-15-5-7-18(29-19(25)8-11-26-2)22(23)30-21-17(28-13-27-3)6-4-14(20(21)23)12-16(15)24/h4-7,15-16,18,22H,8-13H2,1-3H3/t15-,16+,18?,22?,23-/m0/s1.

What are the key properties of [(4R,4aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-methoxypropanoate?

[(4R,4aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-methoxypropanoate has a molecular weight of 415.49 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-methoxypropanoate is sourced from PubChem (CID 57102172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).