(2S)-4-[[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-(2,2,2-trifluoroacetyl)oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C28H27F6NO12 — CID 122671567

About (2S)-4-[[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-(2,2,2-trifluoroacetyl)oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

(2S)-4-[[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-(2,2,2-trifluoroacetyl)oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 122671567) has the molecular formula C28H27F6NO12 and a molecular weight of 683.51 g/mol. Its IUPAC name is (2S)-4-[[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-(2,2,2-trifluoroacetyl)oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-4-[[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-(2,2,2-trifluoroacetyl)oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 122671567
• Molecular Formula: C28H27F6NO12
• Molecular Weight: 683.51 g/mol
• Exact Mass: 683.14
• IUPAC Name: (2S)-4-[[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-(2,2,2-trifluoroacetyl)oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](OC(C)=O)C(=O)O)=CC[C@@]4(OC(=O)C(F)(F)F)[C@@H](C2)N(C)CC[C@]314.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H26F3NO10.C2HF3O2/c1-12(31)37-16(22(33)34)11-18(32)38-15-6-7-25(40-23(35)26(27,28)29)17-10-13-4-5-14(36-3)20-19(13)24(25,21(15)39-20)8-9-30(17)2;3-2(4,5)1(6)7/h4-6,16-17,21H,7-11H2,1-3H3,(H,33,34);(H,6,7)/t16-,17+,21-,24-,25+;/m0./s1
• InChIKey: ZAAPGJLEIJPZQR-IRAKLFRTSA-N
• XLogP: 2.67
• TPSA: 175.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.51
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
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 (2S)-4-[[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-(2,2,2-trifluoroacetyl)oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-4-[[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-(2,2,2-trifluoroacetyl)oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 122671567) is (2S)-4-[[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-(2,2,2-trifluoroacetyl)oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (2S)-4-[[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-(2,2,2-trifluoroacetyl)oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](OC(C)=O)C(=O)O)=CC[C@@]4(OC(=O)C(F)(F)F)[C@@H](C2)N(C)CC[C@]314.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-4-[[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-(2,2,2-trifluoroacetyl)oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ZAAPGJLEIJPZQR-IRAKLFRTSA-N. The full InChI is InChI=1S/C26H26F3NO10.C2HF3O2/c1-12(31)37-16(22(33)34)11-18(32)38-15-6-7-25(40-23(35)26(27,28)29)17-10-13-4-5-14(36-3)20-19(13)24(25,21(15)39-20)8-9-30(17)2;3-2(4,5)1(6)7/h4-6,16-17,21H,7-11H2,1-3H3,(H,33,34);(H,6,7)/t16-,17+,21-,24-,25+;/m0./s1.

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

(2S)-4-[[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-(2,2,2-trifluoroacetyl)oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 683.51 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-(2,2,2-trifluoroacetyl)oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122671567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).