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

C26H31NO9 — CID 15720257

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

[6-[(S)-acetyloxy-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-2,3-dimethoxyphenyl]methyl acetate (PubChem CID 15720257) has the molecular formula C26H31NO9 and a molecular weight of 501.53 g/mol. Its IUPAC name is [6-[(S)-acetyloxy-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-2,3-dimethoxyphenyl]methyl acetate.

Molecular Properties

• Compound Name: [6-[(S)-acetyloxy-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-2,3-dimethoxyphenyl]methyl acetate
• PubChem CID: 15720257
• Molecular Formula: C26H31NO9
• Molecular Weight: 501.53 g/mol
• Exact Mass: 501.20
• IUPAC Name: [6-[(S)-acetyloxy-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-2,3-dimethoxyphenyl]methyl acetate
• SMILES: COc1ccc([C@H](OC(C)=O)[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(COC(C)=O)c1OC
• InChI: InChI=1S/C26H31NO9/c1-14(28)33-12-18-17(7-8-19(30-4)23(18)31-5)24(36-15(2)29)22-21-16(9-10-27(22)3)11-20-25(26(21)32-6)35-13-34-20/h7-8,11,22,24H,9-10,12-13H2,1-6H3/t22-,24+/m1/s1
• InChIKey: PORLMVUCRQGQQT-VWNXMTODSA-N
• XLogP: 3.34
• TPSA: 101.99 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.53
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [6-[(S)-acetyloxy-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-2,3-dimethoxyphenyl]methyl acetate (CID 15720257) is [6-[(S)-acetyloxy-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-2,3-dimethoxyphenyl]methyl acetate.

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

The canonical SMILES for [6-[(S)-acetyloxy-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-2,3-dimethoxyphenyl]methyl acetate is COc1ccc([C@H](OC(C)=O)[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(COC(C)=O)c1OC.

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

The InChIKey is PORLMVUCRQGQQT-VWNXMTODSA-N. The full InChI is InChI=1S/C26H31NO9/c1-14(28)33-12-18-17(7-8-19(30-4)23(18)31-5)24(36-15(2)29)22-21-16(9-10-27(22)3)11-20-25(26(21)32-6)35-13-34-20/h7-8,11,22,24H,9-10,12-13H2,1-6H3/t22-,24+/m1/s1.

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

[6-[(S)-acetyloxy-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-2,3-dimethoxyphenyl]methyl acetate has a molecular weight of 501.53 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(S)-acetyloxy-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-2,3-dimethoxyphenyl]methyl acetate is sourced from PubChem (CID 15720257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).