5-[2-(dimethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

C25H30N2O7 — CID 3523784

About 5-[2-(dimethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

5-[2-(dimethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (PubChem CID 3523784) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

Molecular Properties

• Compound Name: 5-[2-(dimethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
• PubChem CID: 3523784
• Molecular Formula: C25H30N2O7
• Molecular Weight: 470.52 g/mol
• Exact Mass: 470.21
• IUPAC Name: 5-[2-(dimethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
• SMILES: COc1cc(C2c3cc4c(cc3C(NCCN(C)C)C3COC(=O)C23)OCO4)cc(OC)c1O
• InChI: InChI=1S/C25H30N2O7/c1-27(2)6-5-26-23-15-10-18-17(33-12-34-18)9-14(15)21(22-16(23)11-32-25(22)29)13-7-19(30-3)24(28)20(8-13)31-4/h7-10,16,21-23,26,28H,5-6,11-12H2,1-4H3
• InChIKey: PGHGGOHEWBODPG-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.52
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?

The IUPAC name of 5-[2-(dimethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (CID 3523784) is 5-[2-(dimethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

What is the SMILES notation for 5-[2-(dimethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?

The canonical SMILES for 5-[2-(dimethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is COc1cc(C2c3cc4c(cc3C(NCCN(C)C)C3COC(=O)C23)OCO4)cc(OC)c1O.

What is the InChIKey of 5-[2-(dimethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?

The InChIKey is PGHGGOHEWBODPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O7/c1-27(2)6-5-26-23-15-10-18-17(33-12-34-18)9-14(15)21(22-16(23)11-32-25(22)29)13-7-19(30-3)24(28)20(8-13)31-4/h7-10,16,21-23,26,28H,5-6,11-12H2,1-4H3.

What are the key properties of 5-[2-(dimethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?

5-[2-(dimethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one has a molecular weight of 470.52 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(dimethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 3523784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).