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

C30H40N2O9S — CID 67907069

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

1-[3-(2-imidazol-1-ylethoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol (PubChem CID 67907069) has the molecular formula C30H40N2O9S and a molecular weight of 604.72 g/mol. Its IUPAC name is 1-[3-(2-imidazol-1-ylethoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[3-(2-imidazol-1-ylethoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol
• PubChem CID: 67907069
• Molecular Formula: C30H40N2O9S
• Molecular Weight: 604.72 g/mol
• Exact Mass: 604.25
• IUPAC Name: 1-[3-(2-imidazol-1-ylethoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol
• SMILES: CCCOc1c(OCCn2ccnc2)cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)O
• InChI: InChI=1S/C30H40N2O9S/c1-6-12-40-30-27(39-13-11-32-10-9-31-19-32)16-22(17-28(30)42(34,35)18-20(2)33)24-8-7-23(41-24)21-14-25(36-3)29(38-5)26(15-21)37-4/h9-10,14-17,19-20,23-24,33H,6-8,11-13,18H2,1-5H3/t20?,23-,24-/m1/s1
• InChIKey: BPXHFQBDYBUXHL-BPAKYRGESA-N
• XLogP: 4.52
• TPSA: 127.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.72
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-imidazol-1-ylethoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?

The IUPAC name of 1-[3-(2-imidazol-1-ylethoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol (CID 67907069) is 1-[3-(2-imidazol-1-ylethoxy)-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-(2-imidazol-1-ylethoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?

The canonical SMILES for 1-[3-(2-imidazol-1-ylethoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol is CCCOc1c(OCCn2ccnc2)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-(2-imidazol-1-ylethoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?

The InChIKey is BPXHFQBDYBUXHL-BPAKYRGESA-N. The full InChI is InChI=1S/C30H40N2O9S/c1-6-12-40-30-27(39-13-11-32-10-9-31-19-32)16-22(17-28(30)42(34,35)18-20(2)33)24-8-7-23(41-24)21-14-25(36-3)29(38-5)26(15-21)37-4/h9-10,14-17,19-20,23-24,33H,6-8,11-13,18H2,1-5H3/t20?,23-,24-/m1/s1.

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

1-[3-(2-imidazol-1-ylethoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol has a molecular weight of 604.72 g/mol, XLogP of 4.52, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-imidazol-1-ylethoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol is sourced from PubChem (CID 67907069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).