[3,4,5-trihydroxy-6-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl octanoate

C28H36O9 — CID 75293889

About [3,4,5-trihydroxy-6-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl octanoate

[3,4,5-trihydroxy-6-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl octanoate (PubChem CID 75293889) has the molecular formula C28H36O9 and a molecular weight of 516.59 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl octanoate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl octanoate
• PubChem CID: 75293889
• Molecular Formula: C28H36O9
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.24
• IUPAC Name: [3,4,5-trihydroxy-6-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl octanoate
• SMILES: CCCCCCCC(=O)OCC1OC(Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2)C(O)C(O)C1O
• InChI: InChI=1S/C28H36O9/c1-2-3-4-5-6-7-24(31)35-17-23-25(32)26(33)27(34)28(37-23)36-22-15-19(14-21(30)16-22)9-8-18-10-12-20(29)13-11-18/h8-16,23,25-30,32-34H,2-7,17H2,1H3
• InChIKey: JXYZHWPPADODGH-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 145.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl octanoate?

The IUPAC name of [3,4,5-trihydroxy-6-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl octanoate (CID 75293889) is [3,4,5-trihydroxy-6-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl octanoate.

What is the SMILES notation for [3,4,5-trihydroxy-6-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl octanoate?

The canonical SMILES for [3,4,5-trihydroxy-6-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl octanoate is CCCCCCCC(=O)OCC1OC(Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2)C(O)C(O)C1O.

What is the InChIKey of [3,4,5-trihydroxy-6-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl octanoate?

The InChIKey is JXYZHWPPADODGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O9/c1-2-3-4-5-6-7-24(31)35-17-23-25(32)26(33)27(34)28(37-23)36-22-15-19(14-21(30)16-22)9-8-18-10-12-20(29)13-11-18/h8-16,23,25-30,32-34H,2-7,17H2,1H3.

What are the key properties of [3,4,5-trihydroxy-6-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl octanoate?

[3,4,5-trihydroxy-6-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl octanoate has a molecular weight of 516.59 g/mol, XLogP of 3.36, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl octanoate is sourced from PubChem (CID 75293889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).