[(2S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C36H34O17 — CID 89249713

About [(2S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(2S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 89249713) has the molecular formula C36H34O17 and a molecular weight of 738.65 g/mol. Its IUPAC name is [(2S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 89249713
• Molecular Formula: C36H34O17
• Molecular Weight: 738.65 g/mol
• Exact Mass: 738.18
• IUPAC Name: [(2S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: O=C(/C=C/c1ccc(O)cc1)OCC1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4OC(CO)[C@@H](O)C(O)C4O)cc(O)c3c2=O)C(O)C=C1O
• InChI: InChI=1S/C36H34O17/c37-14-25-29(44)31(46)32(47)36(51-25)49-20-11-22(41)28-24(12-20)50-33(17-4-8-19(39)9-5-17)34(30(28)45)53-35-23(42)13-21(40)26(52-35)15-48-27(43)10-3-16-1-6-18(38)7-2-16/h1-13,23,25-26,29,31-32,35-42,44,46-47H,14-15H2/b10-3+/t23?,25?,26?,29-,31?,32?,35+,36-/m1/s1
• InChIKey: JKYXIDQZHUULOV-SOQAXMTOSA-N
• XLogP: 0.92
• TPSA: 275.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.65
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 89249713) is [(2S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)cc1)OCC1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4OC(CO)[C@@H](O)C(O)C4O)cc(O)c3c2=O)C(O)C=C1O.

What is the InChIKey of [(2S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is JKYXIDQZHUULOV-SOQAXMTOSA-N. The full InChI is InChI=1S/C36H34O17/c37-14-25-29(44)31(46)32(47)36(51-25)49-20-11-22(41)28-24(12-20)50-33(17-4-8-19(39)9-5-17)34(30(28)45)53-35-23(42)13-21(40)26(52-35)15-48-27(43)10-3-16-1-6-18(38)7-2-16/h1-13,23,25-26,29,31-32,35-42,44,46-47H,14-15H2/b10-3+/t23?,25?,26?,29-,31?,32?,35+,36-/m1/s1.

What are the key properties of [(2S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

[(2S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 738.65 g/mol, XLogP of 0.92, 10 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 89249713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).