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

C30H31NO9 — CID 11466969

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

(3S)-7-[(3,4-dimethoxyphenyl)methoxy]-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one (PubChem CID 11466969) has the molecular formula C30H31NO9 and a molecular weight of 549.58 g/mol. Its IUPAC name is (3S)-7-[(3,4-dimethoxyphenyl)methoxy]-6-methoxy-3-[(5R)-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: (3S)-7-[(3,4-dimethoxyphenyl)methoxy]-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
• PubChem CID: 11466969
• Molecular Formula: C30H31NO9
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.20
• IUPAC Name: (3S)-7-[(3,4-dimethoxyphenyl)methoxy]-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
• SMILES: COc1ccc(COc2c(OC)ccc3c2C(=O)O[C@@H]3[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)cc1OC
• InChI: InChI=1S/C30H31NO9/c1-31-11-10-17-13-22-28(39-15-38-22)29(36-5)23(17)25(31)26-18-7-9-20(34-3)27(24(18)30(32)40-26)37-14-16-6-8-19(33-2)21(12-16)35-4/h6-9,12-13,25-26H,10-11,14-15H2,1-5H3/t25-,26+/m1/s1
• InChIKey: GMKFNXMOFZQDOQ-FTJBHMTQSA-N
• XLogP: 4.47
• TPSA: 94.15 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[(3,4-dimethoxyphenyl)methoxy]-6-methoxy-3-[(5R)-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 (3S)-7-[(3,4-dimethoxyphenyl)methoxy]-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one (CID 11466969) is (3S)-7-[(3,4-dimethoxyphenyl)methoxy]-6-methoxy-3-[(5R)-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 (3S)-7-[(3,4-dimethoxyphenyl)methoxy]-6-methoxy-3-[(5R)-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 (3S)-7-[(3,4-dimethoxyphenyl)methoxy]-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one is COc1ccc(COc2c(OC)ccc3c2C(=O)O[C@@H]3[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)cc1OC.

What is the InChIKey of (3S)-7-[(3,4-dimethoxyphenyl)methoxy]-6-methoxy-3-[(5R)-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 GMKFNXMOFZQDOQ-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H31NO9/c1-31-11-10-17-13-22-28(39-15-38-22)29(36-5)23(17)25(31)26-18-7-9-20(34-3)27(24(18)30(32)40-26)37-14-16-6-8-19(33-2)21(12-16)35-4/h6-9,12-13,25-26H,10-11,14-15H2,1-5H3/t25-,26+/m1/s1.

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

(3S)-7-[(3,4-dimethoxyphenyl)methoxy]-6-methoxy-3-[(5R)-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 549.58 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-7-[(3,4-dimethoxyphenyl)methoxy]-6-methoxy-3-[(5R)-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 11466969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).