[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (3S)-3-acetyloxy-4-oxopentanoate

C28H31NO10 — CID 159013141

About [(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (3S)-3-acetyloxy-4-oxopentanoate

[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (3S)-3-acetyloxy-4-oxopentanoate (PubChem CID 159013141) has the molecular formula C28H31NO10 and a molecular weight of 541.55 g/mol. Its IUPAC name is [(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (3S)-3-acetyloxy-4-oxopentanoate.

Molecular Properties

• Compound Name: [(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (3S)-3-acetyloxy-4-oxopentanoate
• PubChem CID: 159013141
• Molecular Formula: C28H31NO10
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.19
• IUPAC Name: [(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (3S)-3-acetyloxy-4-oxopentanoate
• SMILES: CC(=O)O[C@@H](CC(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(C=O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(C)=O
• InChI: InChI=1S/C28H31NO10/c1-14(31)20(37-16(3)32)12-22(33)36-15(2)26(34)38-19-7-8-28(35)21-11-17-5-6-18(13-30)24-23(17)27(28,25(19)39-24)9-10-29(21)4/h5-7,13,15,20-21,25,35H,8-12H2,1-4H3/t15-,20-,21+,25-,27-,28+/m0/s1
• InChIKey: MWVNLUVHVSLHIN-ANCRZHRYSA-N
• XLogP: 1.16
• TPSA: 145.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (3S)-3-acetyloxy-4-oxopentanoate?

The IUPAC name of [(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (3S)-3-acetyloxy-4-oxopentanoate (CID 159013141) is [(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (3S)-3-acetyloxy-4-oxopentanoate.

What is the SMILES notation for [(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (3S)-3-acetyloxy-4-oxopentanoate?

The canonical SMILES for [(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (3S)-3-acetyloxy-4-oxopentanoate is CC(=O)O[C@@H](CC(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(C=O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(C)=O.

What is the InChIKey of [(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (3S)-3-acetyloxy-4-oxopentanoate?

The InChIKey is MWVNLUVHVSLHIN-ANCRZHRYSA-N. The full InChI is InChI=1S/C28H31NO10/c1-14(31)20(37-16(3)32)12-22(33)36-15(2)26(34)38-19-7-8-28(35)21-11-17-5-6-18(13-30)24-23(17)27(28,25(19)39-24)9-10-29(21)4/h5-7,13,15,20-21,25,35H,8-12H2,1-4H3/t15-,20-,21+,25-,27-,28+/m0/s1.

What are the key properties of [(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (3S)-3-acetyloxy-4-oxopentanoate?

[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (3S)-3-acetyloxy-4-oxopentanoate has a molecular weight of 541.55 g/mol, XLogP of 1.16, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (3S)-3-acetyloxy-4-oxopentanoate is sourced from PubChem (CID 159013141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).