1-[3-(3-piperidin-1-ylpropoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol

C33H49NO9S — CID 67906984

About 1-[3-(3-piperidin-1-ylpropoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol

1-[3-(3-piperidin-1-ylpropoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol (PubChem CID 67906984) has the molecular formula C33H49NO9S and a molecular weight of 635.82 g/mol. Its IUPAC name is 1-[3-(3-piperidin-1-ylpropoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[3-(3-piperidin-1-ylpropoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol
• PubChem CID: 67906984
• Molecular Formula: C33H49NO9S
• Molecular Weight: 635.82 g/mol
• Exact Mass: 635.31
• IUPAC Name: 1-[3-(3-piperidin-1-ylpropoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol
• SMILES: CCCOc1c(OCCCN2CCCCC2)cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)O
• InChI: InChI=1S/C33H49NO9S/c1-6-16-42-33-30(41-17-10-15-34-13-8-7-9-14-34)20-25(21-31(33)44(36,37)22-23(2)35)27-12-11-26(43-27)24-18-28(38-3)32(40-5)29(19-24)39-4/h18-21,23,26-27,35H,6-17,22H2,1-5H3/t23?,26-,27-/m1/s1
• InChIKey: XEOPSHBQPDBLPO-NQZVWMNDSA-N
• XLogP: 5.50
• TPSA: 112.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.82
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
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 1-[3-(3-piperidin-1-ylpropoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?

The IUPAC name of 1-[3-(3-piperidin-1-ylpropoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol (CID 67906984) is 1-[3-(3-piperidin-1-ylpropoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol.

What is the SMILES notation for 1-[3-(3-piperidin-1-ylpropoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?

The canonical SMILES for 1-[3-(3-piperidin-1-ylpropoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol is CCCOc1c(OCCCN2CCCCC2)cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)O.

What is the InChIKey of 1-[3-(3-piperidin-1-ylpropoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?

The InChIKey is XEOPSHBQPDBLPO-NQZVWMNDSA-N. The full InChI is InChI=1S/C33H49NO9S/c1-6-16-42-33-30(41-17-10-15-34-13-8-7-9-14-34)20-25(21-31(33)44(36,37)22-23(2)35)27-12-11-26(43-27)24-18-28(38-3)32(40-5)29(19-24)39-4/h18-21,23,26-27,35H,6-17,22H2,1-5H3/t23?,26-,27-/m1/s1.

What are the key properties of 1-[3-(3-piperidin-1-ylpropoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?

1-[3-(3-piperidin-1-ylpropoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol has a molecular weight of 635.82 g/mol, XLogP of 5.50, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-piperidin-1-ylpropoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol is sourced from PubChem (CID 67906984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).