(5R,5aR,9S)-9-[3-(dimethylamino)propyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride

C26H32ClNO7 — CID 45264396

About (5R,5aR,9S)-9-[3-(dimethylamino)propyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride

(5R,5aR,9S)-9-[3-(dimethylamino)propyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride (PubChem CID 45264396) has the molecular formula C26H32ClNO7 and a molecular weight of 506.00 g/mol. Its IUPAC name is (5R,5aR,9S)-9-[3-(dimethylamino)propyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride.

Molecular Properties

• Compound Name: (5R,5aR,9S)-9-[3-(dimethylamino)propyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride
• PubChem CID: 45264396
• Molecular Formula: C26H32ClNO7
• Molecular Weight: 506.00 g/mol
• Exact Mass: 505.19
• IUPAC Name: (5R,5aR,9S)-9-[3-(dimethylamino)propyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCCN(C)C)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O.Cl
• InChI: InChI=1S/C26H31NO7.ClH/c1-27(2)7-5-6-15-16-10-19-20(34-13-33-19)11-17(16)23(24-18(15)12-32-26(24)29)14-8-21(30-3)25(28)22(9-14)31-4;/h8-11,15,18,23-24,28H,5-7,12-13H2,1-4H3;1H/t15-,18?,23-,24+;/m1./s1
• InChIKey: FRZDFHQSGZGLQQ-SNZJCVSMSA-N
• XLogP: 3.92
• TPSA: 86.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.00
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (5R,5aR,9S)-9-[3-(dimethylamino)propyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride (CID 45264396) is (5R,5aR,9S)-9-[3-(dimethylamino)propyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride.

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

The canonical SMILES for (5R,5aR,9S)-9-[3-(dimethylamino)propyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride is COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCCN(C)C)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O.Cl.

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

The InChIKey is FRZDFHQSGZGLQQ-SNZJCVSMSA-N. The full InChI is InChI=1S/C26H31NO7.ClH/c1-27(2)7-5-6-15-16-10-19-20(34-13-33-19)11-17(16)23(24-18(15)12-32-26(24)29)14-8-21(30-3)25(28)22(9-14)31-4;/h8-11,15,18,23-24,28H,5-7,12-13H2,1-4H3;1H/t15-,18?,23-,24+;/m1./s1.

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

(5R,5aR,9S)-9-[3-(dimethylamino)propyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride has a molecular weight of 506.00 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,5aR,9S)-9-[3-(dimethylamino)propyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride is sourced from PubChem (CID 45264396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).