2-[4-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]ethyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C26H34O11 — CID 162965313

About 2-[4-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]ethyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]ethyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162965313) has the molecular formula C26H34O11 and a molecular weight of 522.55 g/mol. Its IUPAC name is 2-[4-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]ethyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[4-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]ethyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162965313
• Molecular Formula: C26H34O11
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.21
• IUPAC Name: 2-[4-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]ethyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COc1cc(C=CCOCCc2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)ccc1O
• InChI: InChI=1S/C26H34O11/c1-32-18-11-15(6-7-17(18)28)5-4-9-35-10-8-16-12-19(33-2)25(20(13-16)34-3)37-26-24(31)23(30)22(29)21(14-27)36-26/h4-7,11-13,21-24,26-31H,8-10,14H2,1-3H3
• InChIKey: NWBSRSRHLLEMAP-UHFFFAOYSA-N
• XLogP: 0.87
• TPSA: 156.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	5
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 2-[4-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]ethyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[4-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]ethyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162965313) is 2-[4-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]ethyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[4-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]ethyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[4-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]ethyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(C=CCOCCc2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)ccc1O.

What is the InChIKey of 2-[4-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]ethyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is NWBSRSRHLLEMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O11/c1-32-18-11-15(6-7-17(18)28)5-4-9-35-10-8-16-12-19(33-2)25(20(13-16)34-3)37-26-24(31)23(30)22(29)21(14-27)36-26/h4-7,11-13,21-24,26-31H,8-10,14H2,1-3H3.

What are the key properties of 2-[4-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]ethyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[4-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]ethyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 522.55 g/mol, XLogP of 0.87, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]ethyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162965313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).