2-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C28H38O12 — CID 162818332

About 2-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162818332) has the molecular formula C28H38O12 and a molecular weight of 566.60 g/mol. Its IUPAC name is 2-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162818332
• Molecular Formula: C28H38O12
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.24
• IUPAC Name: 2-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C=CCc1cc(OC)c(OC(C)C(OC2OC(CO)C(O)C(O)C2O)c2cc(OC)c(O)c(OC)c2)c(OC)c1
• InChI: InChI=1S/C28H38O12/c1-7-8-15-9-19(36-5)27(20(10-15)37-6)38-14(2)26(16-11-17(34-3)22(30)18(12-16)35-4)40-28-25(33)24(32)23(31)21(13-29)39-28/h7,9-12,14,21,23-26,28-33H,1,8,13H2,2-6H3
• InChIKey: GVXNZPLKTNIODT-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 165.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.60
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162818332) is 2-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C=CCc1cc(OC)c(OC(C)C(OC2OC(CO)C(O)C(O)C2O)c2cc(OC)c(O)c(OC)c2)c(OC)c1.

What is the InChIKey of 2-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is GVXNZPLKTNIODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O12/c1-7-8-15-9-19(36-5)27(20(10-15)37-6)38-14(2)26(16-11-17(34-3)22(30)18(12-16)35-4)40-28-25(33)24(32)23(31)21(13-29)39-28/h7,9-12,14,21,23-26,28-33H,1,8,13H2,2-6H3.

What are the key properties of 2-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 566.60 g/mol, XLogP of 1.48, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162818332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).