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

C32H47NO10S — CID 67906647

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

1-[3-(3-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol (PubChem CID 67906647) has the molecular formula C32H47NO10S and a molecular weight of 637.79 g/mol. Its IUPAC name is 1-[3-(3-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[3-(3-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol
• PubChem CID: 67906647
• Molecular Formula: C32H47NO10S
• Molecular Weight: 637.79 g/mol
• Exact Mass: 637.29
• IUPAC Name: 1-[3-(3-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol
• SMILES: CCCOc1c(OCCCN2CCOCC2)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)O
• InChI: InChI=1S/C32H47NO10S/c1-6-13-42-32-29(41-14-7-10-33-11-15-40-16-12-33)19-24(20-30(32)44(35,36)21-22(2)34)26-9-8-25(43-26)23-17-27(37-3)31(39-5)28(18-23)38-4/h17-20,22,25-26,34H,6-16,21H2,1-5H3/t22?,25-,26-/m0/s1
• InChIKey: XGGWVMCWPRUGCI-DDZRMCBLSA-N
• XLogP: 4.35
• TPSA: 122.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.79
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?

The IUPAC name of 1-[3-(3-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol (CID 67906647) is 1-[3-(3-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol.

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

The canonical SMILES for 1-[3-(3-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol is CCCOc1c(OCCCN2CCOCC2)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-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?

The InChIKey is XGGWVMCWPRUGCI-DDZRMCBLSA-N. The full InChI is InChI=1S/C32H47NO10S/c1-6-13-42-32-29(41-14-7-10-33-11-15-40-16-12-33)19-24(20-30(32)44(35,36)21-22(2)34)26-9-8-25(43-26)23-17-27(37-3)31(39-5)28(18-23)38-4/h17-20,22,25-26,34H,6-16,21H2,1-5H3/t22?,25-,26-/m0/s1.

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

1-[3-(3-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol has a molecular weight of 637.79 g/mol, XLogP of 4.35, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol is sourced from PubChem (CID 67906647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).