(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-[(2-methylphenyl)methylsulfanylmethyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one

C31H33NO7S — CID 155302563

About (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-[(2-methylphenyl)methylsulfanylmethyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one

(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-[(2-methylphenyl)methylsulfanylmethyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one (PubChem CID 155302563) has the molecular formula C31H33NO7S and a molecular weight of 563.67 g/mol. Its IUPAC name is (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-[(2-methylphenyl)methylsulfanylmethyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-[(2-methylphenyl)methylsulfanylmethyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
• PubChem CID: 155302563
• Molecular Formula: C31H33NO7S
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.20
• IUPAC Name: (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-[(2-methylphenyl)methylsulfanylmethyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
• SMILES: COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(CSCc3ccccc3C)c3c(c2OC)OCO3)CCN1C
• InChI: InChI=1S/C31H33NO7S/c1-17-8-6-7-9-18(17)14-40-15-21-19-12-13-32(2)25(23(19)29(36-5)30-27(21)37-16-38-30)26-20-10-11-22(34-3)28(35-4)24(20)31(33)39-26/h6-11,25-26H,12-16H2,1-5H3/t25-,26+/m1/s1
• InChIKey: INNTYHMBBBNPKA-FTJBHMTQSA-N
• XLogP: 5.62
• TPSA: 75.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-[(2-methylphenyl)methylsulfanylmethyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one?

The IUPAC name of (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-[(2-methylphenyl)methylsulfanylmethyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one (CID 155302563) is (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-[(2-methylphenyl)methylsulfanylmethyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one.

What is the SMILES notation for (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-[(2-methylphenyl)methylsulfanylmethyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one?

The canonical SMILES for (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-[(2-methylphenyl)methylsulfanylmethyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(CSCc3ccccc3C)c3c(c2OC)OCO3)CCN1C.

What is the InChIKey of (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-[(2-methylphenyl)methylsulfanylmethyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one?

The InChIKey is INNTYHMBBBNPKA-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H33NO7S/c1-17-8-6-7-9-18(17)14-40-15-21-19-12-13-32(2)25(23(19)29(36-5)30-27(21)37-16-38-30)26-20-10-11-22(34-3)28(35-4)24(20)31(33)39-26/h6-11,25-26H,12-16H2,1-5H3/t25-,26+/m1/s1.

What are the key properties of (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-[(2-methylphenyl)methylsulfanylmethyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one?

(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-[(2-methylphenyl)methylsulfanylmethyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one has a molecular weight of 563.67 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-[(2-methylphenyl)methylsulfanylmethyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 155302563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).