(1R)-1-[(3aR,5R,6R,6aR)-6-[(2S)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

C21H33N3O7 — CID 11037537

About (1R)-1-[(3aR,5R,6R,6aR)-6-[(2S)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

(1R)-1-[(3aR,5R,6R,6aR)-6-[(2S)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol (PubChem CID 11037537) has the molecular formula C21H33N3O7 and a molecular weight of 439.51 g/mol. Its IUPAC name is (1R)-1-[(3aR,5R,6R,6aR)-6-[(2S)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol.

Molecular Properties

• Compound Name: (1R)-1-[(3aR,5R,6R,6aR)-6-[(2S)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
• PubChem CID: 11037537
• Molecular Formula: C21H33N3O7
• Molecular Weight: 439.51 g/mol
• Exact Mass: 439.23
• IUPAC Name: (1R)-1-[(3aR,5R,6R,6aR)-6-[(2S)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
• SMILES: CC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@@H](OC[C@@H](O)CN3CCN(c4ccccn4)CC3)[C@H]2O1
• InChI: InChI=1S/C21H33N3O7/c1-21(2)30-19-18(17(15(27)12-25)29-20(19)31-21)28-13-14(26)11-23-7-9-24(10-8-23)16-5-3-4-6-22-16/h3-6,14-15,17-20,25-27H,7-13H2,1-2H3/t14-,15+,17+,18+,19+,20+/m0/s1
• InChIKey: SSYARGNNZWOCMZ-TZGIUIGCSA-N
• XLogP: -0.82
• TPSA: 116.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.51
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aR,5R,6R,6aR)-6-[(2S)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?

The IUPAC name of (1R)-1-[(3aR,5R,6R,6aR)-6-[(2S)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol (CID 11037537) is (1R)-1-[(3aR,5R,6R,6aR)-6-[(2S)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol.

What is the SMILES notation for (1R)-1-[(3aR,5R,6R,6aR)-6-[(2S)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?

The canonical SMILES for (1R)-1-[(3aR,5R,6R,6aR)-6-[(2S)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol is CC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@@H](OC[C@@H](O)CN3CCN(c4ccccn4)CC3)[C@H]2O1.

What is the InChIKey of (1R)-1-[(3aR,5R,6R,6aR)-6-[(2S)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?

The InChIKey is SSYARGNNZWOCMZ-TZGIUIGCSA-N. The full InChI is InChI=1S/C21H33N3O7/c1-21(2)30-19-18(17(15(27)12-25)29-20(19)31-21)28-13-14(26)11-23-7-9-24(10-8-23)16-5-3-4-6-22-16/h3-6,14-15,17-20,25-27H,7-13H2,1-2H3/t14-,15+,17+,18+,19+,20+/m0/s1.

What are the key properties of (1R)-1-[(3aR,5R,6R,6aR)-6-[(2S)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?

(1R)-1-[(3aR,5R,6R,6aR)-6-[(2S)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol has a molecular weight of 439.51 g/mol, XLogP of -0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(3aR,5R,6R,6aR)-6-[(2S)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol is sourced from PubChem (CID 11037537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).