1-[3-methylsulfonyl-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-amine

C26H37NO8S — CID 58753101

About 1-[3-methylsulfonyl-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-amine

1-[3-methylsulfonyl-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-amine (PubChem CID 58753101) has the molecular formula C26H37NO8S and a molecular weight of 523.65 g/mol. Its IUPAC name is 1-[3-methylsulfonyl-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-amine.

Molecular Properties

• Compound Name: 1-[3-methylsulfonyl-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-amine
• PubChem CID: 58753101
• Molecular Formula: C26H37NO8S
• Molecular Weight: 523.65 g/mol
• Exact Mass: 523.22
• IUPAC Name: 1-[3-methylsulfonyl-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-amine
• SMILES: CCCOc1c(OCC(C)N)cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(C)(=O)=O
• InChI: InChI=1S/C26H37NO8S/c1-7-10-33-26-23(34-15-16(2)27)13-18(14-24(26)36(6,28)29)20-9-8-19(35-20)17-11-21(30-3)25(32-5)22(12-17)31-4/h11-14,16,19-20H,7-10,15,27H2,1-6H3/t16?,19-,20-/m1/s1
• InChIKey: VMEVLCQYRIQCBS-ODFWGIBRSA-N
• XLogP: 4.22
• TPSA: 115.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.65
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-methylsulfonyl-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-amine?

The IUPAC name of 1-[3-methylsulfonyl-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-amine (CID 58753101) is 1-[3-methylsulfonyl-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-amine.

What is the SMILES notation for 1-[3-methylsulfonyl-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-amine?

The canonical SMILES for 1-[3-methylsulfonyl-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-amine is CCCOc1c(OCC(C)N)cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(C)(=O)=O.

What is the InChIKey of 1-[3-methylsulfonyl-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-amine?

The InChIKey is VMEVLCQYRIQCBS-ODFWGIBRSA-N. The full InChI is InChI=1S/C26H37NO8S/c1-7-10-33-26-23(34-15-16(2)27)13-18(14-24(26)36(6,28)29)20-9-8-19(35-20)17-11-21(30-3)25(32-5)22(12-17)31-4/h11-14,16,19-20H,7-10,15,27H2,1-6H3/t16?,19-,20-/m1/s1.

What are the key properties of 1-[3-methylsulfonyl-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-amine?

1-[3-methylsulfonyl-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-amine has a molecular weight of 523.65 g/mol, XLogP of 4.22, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methylsulfonyl-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-amine is sourced from PubChem (CID 58753101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).