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

C22H25NO8 — CID 6453268

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

6-[(S)-hydroxy-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]-2,3-dimethoxybenzoic acid (PubChem CID 6453268) has the molecular formula C22H25NO8 and a molecular weight of 431.44 g/mol. Its IUPAC name is 6-[(S)-hydroxy-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]-2,3-dimethoxybenzoic acid.

Molecular Properties

• Compound Name: 6-[(S)-hydroxy-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]-2,3-dimethoxybenzoic acid
• PubChem CID: 6453268
• Molecular Formula: C22H25NO8
• Molecular Weight: 431.44 g/mol
• Exact Mass: 431.16
• IUPAC Name: 6-[(S)-hydroxy-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]-2,3-dimethoxybenzoic acid
• SMILES: COc1ccc([C@H](O)C2c3c(cc4c(c3OC)OCO4)CCN2C)c(C(=O)O)c1OC
• InChI: InChI=1S/C22H25NO8/c1-23-8-7-11-9-14-20(31-10-30-14)21(29-4)15(11)17(23)18(24)12-5-6-13(27-2)19(28-3)16(12)22(25)26/h5-6,9,17-18,24H,7-8,10H2,1-4H3,(H,25,26)/t17?,18-/m0/s1
• InChIKey: VJFNENWSKBLQDJ-ZVAWYAOSSA-N
• XLogP: 2.40
• TPSA: 106.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.44
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[(S)-hydroxy-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]-2,3-dimethoxybenzoic acid (CID 6453268) is 6-[(S)-hydroxy-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]-2,3-dimethoxybenzoic acid.

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

The canonical SMILES for 6-[(S)-hydroxy-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]-2,3-dimethoxybenzoic acid is COc1ccc([C@H](O)C2c3c(cc4c(c3OC)OCO4)CCN2C)c(C(=O)O)c1OC.

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

The InChIKey is VJFNENWSKBLQDJ-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H25NO8/c1-23-8-7-11-9-14-20(31-10-30-14)21(29-4)15(11)17(23)18(24)12-5-6-13(27-2)19(28-3)16(12)22(25)26/h5-6,9,17-18,24H,7-8,10H2,1-4H3,(H,25,26)/t17?,18-/m0/s1.

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

6-[(S)-hydroxy-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]-2,3-dimethoxybenzoic acid has a molecular weight of 431.44 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(S)-hydroxy-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 6453268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).