methyl 4-[(2-acetyl-5-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

C28H37NO12 — CID 162954224

About methyl 4-[(2-acetyl-5-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

methyl 4-[(2-acetyl-5-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 162954224) has the molecular formula C28H37NO12 and a molecular weight of 579.60 g/mol. Its IUPAC name is methyl 4-[(2-acetyl-5-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(2-acetyl-5-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
• PubChem CID: 162954224
• Molecular Formula: C28H37NO12
• Molecular Weight: 579.60 g/mol
• Exact Mass: 579.23
• IUPAC Name: methyl 4-[(2-acetyl-5-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
• SMILES: C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1Cc2c(ccc(OC)c2O)CN1C(C)=O
• InChI: InChI=1S/C28H37NO12/c1-5-16-18(9-15-8-17-14(10-29(15)13(2)31)6-7-20(37-3)22(17)32)19(26(36)38-4)12-39-27(16)41-28-25(35)24(34)23(33)21(11-30)40-28/h5-7,12,15-16,18,21,23-25,27-28,30,32-35H,1,8-11H2,2-4H3
• InChIKey: OHUCUHDXLDDNMK-UHFFFAOYSA-N
• XLogP: -0.29
• TPSA: 184.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.60
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-acetyl-5-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

The IUPAC name of methyl 4-[(2-acetyl-5-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (CID 162954224) is methyl 4-[(2-acetyl-5-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate.

What is the SMILES notation for methyl 4-[(2-acetyl-5-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

The canonical SMILES for methyl 4-[(2-acetyl-5-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate is C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1Cc2c(ccc(OC)c2O)CN1C(C)=O.

What is the InChIKey of methyl 4-[(2-acetyl-5-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

The InChIKey is OHUCUHDXLDDNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO12/c1-5-16-18(9-15-8-17-14(10-29(15)13(2)31)6-7-20(37-3)22(17)32)19(26(36)38-4)12-39-27(16)41-28-25(35)24(34)23(33)21(11-30)40-28/h5-7,12,15-16,18,21,23-25,27-28,30,32-35H,1,8-11H2,2-4H3.

What are the key properties of methyl 4-[(2-acetyl-5-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

methyl 4-[(2-acetyl-5-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 579.60 g/mol, XLogP of -0.29, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2-acetyl-5-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 162954224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).