3-[3-[2-(methylamino)propylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol

C29H43NO9S — CID 18642271

About 3-[3-[2-(methylamino)propylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol

3-[3-[2-(methylamino)propylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol (PubChem CID 18642271) has the molecular formula C29H43NO9S and a molecular weight of 581.73 g/mol. Its IUPAC name is 3-[3-[2-(methylamino)propylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol.

Molecular Properties

• Compound Name: 3-[3-[2-(methylamino)propylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol
• PubChem CID: 18642271
• Molecular Formula: C29H43NO9S
• Molecular Weight: 581.73 g/mol
• Exact Mass: 581.27
• IUPAC Name: 3-[3-[2-(methylamino)propylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol
• SMILES: CCCOc1c(OCCCO)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)NC
• InChI: InChI=1S/C29H43NO9S/c1-7-12-38-29-26(37-13-8-11-31)16-21(17-27(29)40(32,33)18-19(2)30-3)23-10-9-22(39-23)20-14-24(34-4)28(36-6)25(15-20)35-5/h14-17,19,22-23,30-31H,7-13,18H2,1-6H3/t19?,22-,23-/m0/s1
• InChIKey: WPYRZOHUQLCYRB-MXQSGTKOSA-N
• XLogP: 4.24
• TPSA: 121.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.73
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(methylamino)propylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol?

The IUPAC name of 3-[3-[2-(methylamino)propylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol (CID 18642271) is 3-[3-[2-(methylamino)propylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol.

What is the SMILES notation for 3-[3-[2-(methylamino)propylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol?

The canonical SMILES for 3-[3-[2-(methylamino)propylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol is CCCOc1c(OCCCO)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)NC.

What is the InChIKey of 3-[3-[2-(methylamino)propylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol?

The InChIKey is WPYRZOHUQLCYRB-MXQSGTKOSA-N. The full InChI is InChI=1S/C29H43NO9S/c1-7-12-38-29-26(37-13-8-11-31)16-21(17-27(29)40(32,33)18-19(2)30-3)23-10-9-22(39-23)20-14-24(34-4)28(36-6)25(15-20)35-5/h14-17,19,22-23,30-31H,7-13,18H2,1-6H3/t19?,22-,23-/m0/s1.

What are the key properties of 3-[3-[2-(methylamino)propylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol?

3-[3-[2-(methylamino)propylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol has a molecular weight of 581.73 g/mol, XLogP of 4.24, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(methylamino)propylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol is sourced from PubChem (CID 18642271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).