2-[5-hydroxy-2-[3-hydroxy-2-methoxy-1-(2-methoxy-4-propylphenoxy)propyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

C31H40O10 — CID 129126121

About 2-[5-hydroxy-2-[3-hydroxy-2-methoxy-1-(2-methoxy-4-propylphenoxy)propyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

2-[5-hydroxy-2-[3-hydroxy-2-methoxy-1-(2-methoxy-4-propylphenoxy)propyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol (PubChem CID 129126121) has the molecular formula C31H40O10 and a molecular weight of 572.65 g/mol. Its IUPAC name is 2-[5-hydroxy-2-[3-hydroxy-2-methoxy-1-(2-methoxy-4-propylphenoxy)propyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[5-hydroxy-2-[3-hydroxy-2-methoxy-1-(2-methoxy-4-propylphenoxy)propyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
• PubChem CID: 129126121
• Molecular Formula: C31H40O10
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.26
• IUPAC Name: 2-[5-hydroxy-2-[3-hydroxy-2-methoxy-1-(2-methoxy-4-propylphenoxy)propyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
• SMILES: CCCc1ccc(OC(c2cc(OC)c(O)cc2C(CO)C(O)c2ccc(O)c(OC)c2)C(CO)OC)c(OC)c1
• InChI: InChI=1S/C31H40O10/c1-6-7-18-8-11-25(28(12-18)39-4)41-31(29(17-33)40-5)21-15-27(38-3)24(35)14-20(21)22(16-32)30(36)19-9-10-23(34)26(13-19)37-2/h8-15,22,29-36H,6-7,16-17H2,1-5H3
• InChIKey: PYOAFPHKSHURNZ-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 147.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-2-[3-hydroxy-2-methoxy-1-(2-methoxy-4-propylphenoxy)propyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol?

The IUPAC name of 2-[5-hydroxy-2-[3-hydroxy-2-methoxy-1-(2-methoxy-4-propylphenoxy)propyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol (CID 129126121) is 2-[5-hydroxy-2-[3-hydroxy-2-methoxy-1-(2-methoxy-4-propylphenoxy)propyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol.

What is the SMILES notation for 2-[5-hydroxy-2-[3-hydroxy-2-methoxy-1-(2-methoxy-4-propylphenoxy)propyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol?

The canonical SMILES for 2-[5-hydroxy-2-[3-hydroxy-2-methoxy-1-(2-methoxy-4-propylphenoxy)propyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol is CCCc1ccc(OC(c2cc(OC)c(O)cc2C(CO)C(O)c2ccc(O)c(OC)c2)C(CO)OC)c(OC)c1.

What is the InChIKey of 2-[5-hydroxy-2-[3-hydroxy-2-methoxy-1-(2-methoxy-4-propylphenoxy)propyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol?

The InChIKey is PYOAFPHKSHURNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O10/c1-6-7-18-8-11-25(28(12-18)39-4)41-31(29(17-33)40-5)21-15-27(38-3)24(35)14-20(21)22(16-32)30(36)19-9-10-23(34)26(13-19)37-2/h8-15,22,29-36H,6-7,16-17H2,1-5H3.

What are the key properties of 2-[5-hydroxy-2-[3-hydroxy-2-methoxy-1-(2-methoxy-4-propylphenoxy)propyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol?

2-[5-hydroxy-2-[3-hydroxy-2-methoxy-1-(2-methoxy-4-propylphenoxy)propyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol has a molecular weight of 572.65 g/mol, XLogP of 4.01, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-hydroxy-2-[3-hydroxy-2-methoxy-1-(2-methoxy-4-propylphenoxy)propyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol is sourced from PubChem (CID 129126121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).