[3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate

C38H46O18 — CID 78109436

About [3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate

[3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate (PubChem CID 78109436) has the molecular formula C38H46O18 and a molecular weight of 790.77 g/mol. Its IUPAC name is [3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate.

Molecular Properties

• Compound Name: [3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate
• PubChem CID: 78109436
• Molecular Formula: C38H46O18
• Molecular Weight: 790.77 g/mol
• Exact Mass: 790.27
• IUPAC Name: [3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate
• SMILES: C=CC(C)(O)CCC=C(C)C(=O)OC1C(O)C(C)OC(Oc2cc(O)c3c(=O)c(OC4OC(CO)C(O)C(O)C4O)c(-c4ccc(O)c(OC)c4)oc3c2)C1O
• InChI: InChI=1S/C38H46O18/c1-6-38(4,49)11-7-8-16(2)35(48)55-33-26(42)17(3)51-37(31(33)47)52-19-13-21(41)25-23(14-19)53-32(18-9-10-20(40)22(12-18)50-5)34(28(25)44)56-36-30(46)29(45)27(43)24(15-39)54-36/h6,8-10,12-14,17,24,26-27,29-31,33,36-37,39-43,45-47,49H,1,7,11,15H2,2-5H3
• InChIKey: RSDSUHUVDWJZFX-UHFFFAOYSA-N
• XLogP: 0.48
• TPSA: 284.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.77
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate?

The IUPAC name of [3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate (CID 78109436) is [3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate.

What is the SMILES notation for [3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate?

The canonical SMILES for [3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate is C=CC(C)(O)CCC=C(C)C(=O)OC1C(O)C(C)OC(Oc2cc(O)c3c(=O)c(OC4OC(CO)C(O)C(O)C4O)c(-c4ccc(O)c(OC)c4)oc3c2)C1O.

What is the InChIKey of [3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate?

The InChIKey is RSDSUHUVDWJZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O18/c1-6-38(4,49)11-7-8-16(2)35(48)55-33-26(42)17(3)51-37(31(33)47)52-19-13-21(41)25-23(14-19)53-32(18-9-10-20(40)22(12-18)50-5)34(28(25)44)56-36-30(46)29(45)27(43)24(15-39)54-36/h6,8-10,12-14,17,24,26-27,29-31,33,36-37,39-43,45-47,49H,1,7,11,15H2,2-5H3.

What are the key properties of [3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate?

[3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate has a molecular weight of 790.77 g/mol, XLogP of 0.48, 13 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate is sourced from PubChem (CID 78109436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).