(5S,5aS,8aR,9R)-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;dihydrochloride

C25H32Cl2N2O7 — CID 45264066

About (5S,5aS,8aR,9R)-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;dihydrochloride

(5S,5aS,8aR,9R)-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;dihydrochloride (PubChem CID 45264066) has the molecular formula C25H32Cl2N2O7 and a molecular weight of 543.44 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-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;dihydrochloride.

Molecular Properties

• Compound Name: (5S,5aS,8aR,9R)-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;dihydrochloride
• PubChem CID: 45264066
• Molecular Formula: C25H32Cl2N2O7
• Molecular Weight: 543.44 g/mol
• Exact Mass: 542.16
• IUPAC Name: (5S,5aS,8aR,9R)-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;dihydrochloride
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCCN(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.Cl.Cl
• InChI: InChI=1S/C25H30N2O7.2ClH/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;2*1H/t16-,21+,22-,23+;;/m0../s1
• InChIKey: SUJWTHJMQFDRJT-ZFPRTAAJSA-N
• XLogP: 3.11
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.44
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-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;dihydrochloride?

The IUPAC name of (5S,5aS,8aR,9R)-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;dihydrochloride (CID 45264066) is (5S,5aS,8aR,9R)-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;dihydrochloride.

What is the SMILES notation for (5S,5aS,8aR,9R)-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;dihydrochloride?

The canonical SMILES for (5S,5aS,8aR,9R)-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;dihydrochloride is COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCCN(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.Cl.Cl.

What is the InChIKey of (5S,5aS,8aR,9R)-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;dihydrochloride?

The InChIKey is SUJWTHJMQFDRJT-ZFPRTAAJSA-N. The full InChI is InChI=1S/C25H30N2O7.2ClH/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;2*1H/t16-,21+,22-,23+;;/m0../s1.

What are the key properties of (5S,5aS,8aR,9R)-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;dihydrochloride?

(5S,5aS,8aR,9R)-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;dihydrochloride has a molecular weight of 543.44 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,5aS,8aR,9R)-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;dihydrochloride is sourced from PubChem (CID 45264066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).