6-hydroxy-7-methoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one

C21H21NO7 — CID 18728260

About 6-hydroxy-7-methoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one

6-hydroxy-7-methoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one (PubChem CID 18728260) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is 6-hydroxy-7-methoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 6-hydroxy-7-methoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one
• PubChem CID: 18728260
• Molecular Formula: C21H21NO7
• Molecular Weight: 399.40 g/mol
• Exact Mass: 399.13
• IUPAC Name: 6-hydroxy-7-methoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one
• SMILES: COc1c(O)ccc2c1C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C
• InChI: InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-19(28-9-27-13)20(26-3)14(10)16(22)17-11-4-5-12(23)18(25-2)15(11)21(24)29-17/h4-5,8,16-17,23H,6-7,9H2,1-3H3
• InChIKey: ZVVDUSONGUODLU-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 86.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.40
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-7-methoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one?

The IUPAC name of 6-hydroxy-7-methoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one (CID 18728260) is 6-hydroxy-7-methoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one.

What is the SMILES notation for 6-hydroxy-7-methoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one?

The canonical SMILES for 6-hydroxy-7-methoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one is COc1c(O)ccc2c1C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C.

What is the InChIKey of 6-hydroxy-7-methoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one?

The InChIKey is ZVVDUSONGUODLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-19(28-9-27-13)20(26-3)14(10)16(22)17-11-4-5-12(23)18(25-2)15(11)21(24)29-17/h4-5,8,16-17,23H,6-7,9H2,1-3H3.

What are the key properties of 6-hydroxy-7-methoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one?

6-hydroxy-7-methoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one has a molecular weight of 399.40 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-7-methoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 18728260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).