1-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine

C44H66N2O12S2 — CID 139089506

About 1-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine

1-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine (PubChem CID 139089506) has the molecular formula C44H66N2O12S2 and a molecular weight of 879.15 g/mol. Its IUPAC name is 1-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine.

Molecular Properties

• Compound Name: 1-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine
• PubChem CID: 139089506
• Molecular Formula: C44H66N2O12S2
• Molecular Weight: 879.15 g/mol
• Exact Mass: 878.41
• IUPAC Name: 1-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine
• SMILES: CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](CS(=O)(=O)c1ccc(C)cc1)N1CCCCC1.CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](CS(=O)(=O)c1ccc(C)cc1)N1CCCCC1
• InChI: InChI=1S/2C22H33NO6S/c2*1-15-8-10-16(11-9-15)30(24,25)14-17(23-12-6-5-7-13-23)18-19(26-4)20-21(27-18)29-22(2,3)28-20/h2*8-11,17-21H,5-7,12-14H2,1-4H3/t2*17-,18+,19-,20+,21+/m00/s1
• InChIKey: WMCGLSNMGGGRTD-AYJPQZDVSA-N
• XLogP: 5.03
• TPSA: 148.60 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.15
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine?

The IUPAC name of 1-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine (CID 139089506) is 1-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine.

What is the SMILES notation for 1-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine?

The canonical SMILES for 1-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine is CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](CS(=O)(=O)c1ccc(C)cc1)N1CCCCC1.CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](CS(=O)(=O)c1ccc(C)cc1)N1CCCCC1.

What is the InChIKey of 1-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine?

The InChIKey is WMCGLSNMGGGRTD-AYJPQZDVSA-N. The full InChI is InChI=1S/2C22H33NO6S/c2*1-15-8-10-16(11-9-15)30(24,25)14-17(23-12-6-5-7-13-23)18-19(26-4)20-21(27-18)29-22(2,3)28-20/h2*8-11,17-21H,5-7,12-14H2,1-4H3/t2*17-,18+,19-,20+,21+/m00/s1.

What are the key properties of 1-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine?

1-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine has a molecular weight of 879.15 g/mol, XLogP of 5.03, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine is sourced from PubChem (CID 139089506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).