4-(2-hydroxy-4-methoxyphenyl)-1-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)butan-2-one

C24H30NO6+ — CID 138624605

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

4-(2-hydroxy-4-methoxyphenyl)-1-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)butan-2-one (PubChem CID 138624605) has the molecular formula C24H30NO6+ and a molecular weight of 428.51 g/mol. Its IUPAC name is 4-(2-hydroxy-4-methoxyphenyl)-1-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)butan-2-one.

Molecular Properties

• Compound Name: 4-(2-hydroxy-4-methoxyphenyl)-1-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)butan-2-one
• PubChem CID: 138624605
• Molecular Formula: C24H30NO6+
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.21
• IUPAC Name: 4-(2-hydroxy-4-methoxyphenyl)-1-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)butan-2-one
• SMILES: COc1ccc(CCC(=O)CC2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)c(O)c1
• InChI: InChI=1S/C24H29NO6/c1-25(2)10-9-16-11-21-23(31-14-30-21)24(29-4)22(16)19(25)12-17(26)7-5-15-6-8-18(28-3)13-20(15)27/h6,8,11,13,19H,5,7,9-10,12,14H2,1-4H3/p+1
• InChIKey: BHNROMWNQKKPPD-UHFFFAOYSA-O
• XLogP: 3.40
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(2-hydroxy-4-methoxyphenyl)-1-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)butan-2-one (CID 138624605) is 4-(2-hydroxy-4-methoxyphenyl)-1-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)butan-2-one.

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

The canonical SMILES for 4-(2-hydroxy-4-methoxyphenyl)-1-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)butan-2-one is COc1ccc(CCC(=O)CC2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)c(O)c1.

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

The InChIKey is BHNROMWNQKKPPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29NO6/c1-25(2)10-9-16-11-21-23(31-14-30-21)24(29-4)22(16)19(25)12-17(26)7-5-15-6-8-18(28-3)13-20(15)27/h6,8,11,13,19H,5,7,9-10,12,14H2,1-4H3/p+1.

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

4-(2-hydroxy-4-methoxyphenyl)-1-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)butan-2-one has a molecular weight of 428.51 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-hydroxy-4-methoxyphenyl)-1-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)butan-2-one is sourced from PubChem (CID 138624605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).