4-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid

C27H31NO11 — CID 140789538

About 4-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid

4-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 140789538) has the molecular formula C27H31NO11 and a molecular weight of 545.54 g/mol. Its IUPAC name is 4-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid
• PubChem CID: 140789538
• Molecular Formula: C27H31NO11
• Molecular Weight: 545.54 g/mol
• Exact Mass: 545.19
• IUPAC Name: 4-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid
• SMILES: CCOC(=O)C[C@H](OC(=O)CCC(=O)O)C(=O)OC1=CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
• InChI: InChI=1S/C27H31NO11/c1-3-36-21(33)13-17(37-20(32)7-6-19(30)31)25(34)38-16-8-9-27(35)18-12-14-4-5-15(29)23-22(14)26(27,24(16)39-23)10-11-28(18)2/h4-5,8,17-18,24,29,35H,3,6-7,9-13H2,1-2H3,(H,30,31)/t17-,18-,24-,26-,27+/m0/s1
• InChIKey: VJIBZZTUGFEVPR-NXYVGCGZSA-N
• XLogP: 0.94
• TPSA: 169.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.54
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid (CID 140789538) is 4-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid is CCOC(=O)C[C@H](OC(=O)CCC(=O)O)C(=O)OC1=CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.

What is the InChIKey of 4-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid?

The InChIKey is VJIBZZTUGFEVPR-NXYVGCGZSA-N. The full InChI is InChI=1S/C27H31NO11/c1-3-36-21(33)13-17(37-20(32)7-6-19(30)31)25(34)38-16-8-9-27(35)18-12-14-4-5-15(29)23-22(14)26(27,24(16)39-23)10-11-28(18)2/h4-5,8,17-18,24,29,35H,3,6-7,9-13H2,1-2H3,(H,30,31)/t17-,18-,24-,26-,27+/m0/s1.

What are the key properties of 4-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid?

4-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 545.54 g/mol, XLogP of 0.94, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 140789538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).