4-[(4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid

C24H27NO7 — CID 157498719

About 4-[(4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid

4-[(4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid (PubChem CID 157498719) has the molecular formula C24H27NO7 and a molecular weight of 441.48 g/mol. Its IUPAC name is 4-[(4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid
• PubChem CID: 157498719
• Molecular Formula: C24H27NO7
• Molecular Weight: 441.48 g/mol
• Exact Mass: 441.18
• IUPAC Name: 4-[(4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid
• SMILES: CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4C(C2)N(CCCC(=O)O)CC[C@@]341
• InChI: InChI=1S/C24H27NO7/c1-13(26)30-18-7-5-15-12-17-16-6-8-19(31-14(2)27)23-24(16,21(15)22(18)32-23)9-11-25(17)10-3-4-20(28)29/h5-8,16-17,19,23H,3-4,9-12H2,1-2H3,(H,28,29)/t16-,17?,19-,23-,24-/m0/s1
• InChIKey: CGHYWTXOTCXRCT-FSACQUTJSA-N
• XLogP: 2.22
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.48
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid?

The IUPAC name of 4-[(4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid (CID 157498719) is 4-[(4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid.

What is the SMILES notation for 4-[(4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid?

The canonical SMILES for 4-[(4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid is CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4C(C2)N(CCCC(=O)O)CC[C@@]341.

What is the InChIKey of 4-[(4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid?

The InChIKey is CGHYWTXOTCXRCT-FSACQUTJSA-N. The full InChI is InChI=1S/C24H27NO7/c1-13(26)30-18-7-5-15-12-17-16-6-8-19(31-14(2)27)23-24(16,21(15)22(18)32-23)9-11-25(17)10-3-4-20(28)29/h5-8,16-17,19,23H,3-4,9-12H2,1-2H3,(H,28,29)/t16-,17?,19-,23-,24-/m0/s1.

What are the key properties of 4-[(4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid?

4-[(4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid has a molecular weight of 441.48 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid is sourced from PubChem (CID 157498719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).