4-[1,3-dihydroxy-2-[4-[4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]propyl]benzene-1,2-diol

C29H36O10 — CID 163702923

About 4-[1,3-dihydroxy-2-[4-[4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]propyl]benzene-1,2-diol

4-[1,3-dihydroxy-2-[4-[4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]propyl]benzene-1,2-diol (PubChem CID 163702923) has the molecular formula C29H36O10 and a molecular weight of 544.60 g/mol. Its IUPAC name is 4-[1,3-dihydroxy-2-[4-[4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]propyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: 4-[1,3-dihydroxy-2-[4-[4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]propyl]benzene-1,2-diol
• PubChem CID: 163702923
• Molecular Formula: C29H36O10
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.23
• IUPAC Name: 4-[1,3-dihydroxy-2-[4-[4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]propyl]benzene-1,2-diol
• SMILES: COc1cc(CC(CO)C(CO)Cc2ccc(OC(CO)C(O)c3ccc(O)c(O)c3)c(OC)c2)ccc1O
• InChI: InChI=1S/C29H36O10/c1-37-26-11-17(3-6-23(26)34)9-20(14-30)21(15-31)10-18-4-8-25(27(12-18)38-2)39-28(16-32)29(36)19-5-7-22(33)24(35)13-19/h3-8,11-13,20-21,28-36H,9-10,14-16H2,1-2H3
• InChIKey: KCPBYVPVOYWNFI-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 169.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-dihydroxy-2-[4-[4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]propyl]benzene-1,2-diol?

The IUPAC name of 4-[1,3-dihydroxy-2-[4-[4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]propyl]benzene-1,2-diol (CID 163702923) is 4-[1,3-dihydroxy-2-[4-[4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]propyl]benzene-1,2-diol.

What is the SMILES notation for 4-[1,3-dihydroxy-2-[4-[4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]propyl]benzene-1,2-diol?

The canonical SMILES for 4-[1,3-dihydroxy-2-[4-[4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]propyl]benzene-1,2-diol is COc1cc(CC(CO)C(CO)Cc2ccc(OC(CO)C(O)c3ccc(O)c(O)c3)c(OC)c2)ccc1O.

What is the InChIKey of 4-[1,3-dihydroxy-2-[4-[4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]propyl]benzene-1,2-diol?

The InChIKey is KCPBYVPVOYWNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O10/c1-37-26-11-17(3-6-23(26)34)9-20(14-30)21(15-31)10-18-4-8-25(27(12-18)38-2)39-28(16-32)29(36)19-5-7-22(33)24(35)13-19/h3-8,11-13,20-21,28-36H,9-10,14-16H2,1-2H3.

What are the key properties of 4-[1,3-dihydroxy-2-[4-[4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]propyl]benzene-1,2-diol?

4-[1,3-dihydroxy-2-[4-[4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]propyl]benzene-1,2-diol has a molecular weight of 544.60 g/mol, XLogP of 2.30, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,3-dihydroxy-2-[4-[4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]propyl]benzene-1,2-diol is sourced from PubChem (CID 163702923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).