[4,5-dihydroxy-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C26H30O10 — CID 73087165

About [4,5-dihydroxy-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[4,5-dihydroxy-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 73087165) has the molecular formula C26H30O10 and a molecular weight of 502.52 g/mol. Its IUPAC name is [4,5-dihydroxy-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4,5-dihydroxy-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 73087165
• Molecular Formula: C26H30O10
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.18
• IUPAC Name: [4,5-dihydroxy-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: CC(C)=CCc1cc(O)ccc1OC1OC(CO)C(OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C1O
• InChI: InChI=1S/C26H30O10/c1-14(2)3-6-16-12-17(28)7-9-20(16)34-26-24(33)23(32)25(21(13-27)35-26)36-22(31)10-5-15-4-8-18(29)19(30)11-15/h3-5,7-12,21,23-30,32-33H,6,13H2,1-2H3
• InChIKey: NCCLLRBZVMPSLE-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 166.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [4,5-dihydroxy-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 73087165) is [4,5-dihydroxy-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [4,5-dihydroxy-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [4,5-dihydroxy-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is CC(C)=CCc1cc(O)ccc1OC1OC(CO)C(OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C1O.

What is the InChIKey of [4,5-dihydroxy-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is NCCLLRBZVMPSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O10/c1-14(2)3-6-16-12-17(28)7-9-20(16)34-26-24(33)23(32)25(21(13-27)35-26)36-22(31)10-5-15-4-8-18(29)19(30)11-15/h3-5,7-12,21,23-30,32-33H,6,13H2,1-2H3.

What are the key properties of [4,5-dihydroxy-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[4,5-dihydroxy-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 502.52 g/mol, XLogP of 1.76, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 73087165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).