1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine

C30H35NO6S — CID 11512177

About 1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine

1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine (PubChem CID 11512177) has the molecular formula C30H35NO6S and a molecular weight of 537.68 g/mol. Its IUPAC name is 1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine.

Molecular Properties

• Compound Name: 1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine
• PubChem CID: 11512177
• Molecular Formula: C30H35NO6S
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.22
• IUPAC Name: 1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine
• SMILES: Cc1ccc(S(=O)(=O)CC(NCc2ccccc2)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OCc2ccccc2)cc1
• InChI: InChI=1S/C30H35NO6S/c1-21-14-16-24(17-15-21)38(32,33)20-25(31-18-22-10-6-4-7-11-22)26-27(34-19-23-12-8-5-9-13-23)28-29(35-26)37-30(2,3)36-28/h4-17,25-29,31H,18-20H2,1-3H3/t25?,26-,27-,28-,29-/m1/s1
• InChIKey: XRHUAKPYKOOVAX-SCNPRXQJSA-N
• XLogP: 4.39
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine?

The IUPAC name of 1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine (CID 11512177) is 1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine.

What is the SMILES notation for 1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine?

The canonical SMILES for 1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine is Cc1ccc(S(=O)(=O)CC(NCc2ccccc2)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OCc2ccccc2)cc1.

What is the InChIKey of 1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine?

The InChIKey is XRHUAKPYKOOVAX-SCNPRXQJSA-N. The full InChI is InChI=1S/C30H35NO6S/c1-21-14-16-24(17-15-21)38(32,33)20-25(31-18-22-10-6-4-7-11-22)26-27(34-19-23-12-8-5-9-13-23)28-29(35-26)37-30(2,3)36-28/h4-17,25-29,31H,18-20H2,1-3H3/t25?,26-,27-,28-,29-/m1/s1.

What are the key properties of 1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine?

1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine has a molecular weight of 537.68 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine is sourced from PubChem (CID 11512177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).