[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

C36H36O16 — CID 163103957

About [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163103957) has the molecular formula C36H36O16 and a molecular weight of 724.67 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 163103957
• Molecular Formula: C36H36O16
• Molecular Weight: 724.67 g/mol
• Exact Mass: 724.20
• IUPAC Name: [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: C[C@@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c2=O)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O
• InChI: InChI=1S/C36H36O16/c1-15-26(41)29(44)31(46)35(47-15)49-21-13-22(39)25-23(14-21)50-32(18-6-10-20(38)11-7-18)33(28(25)43)52-36-34(30(45)27(42)16(2)48-36)51-24(40)12-5-17-3-8-19(37)9-4-17/h3-16,26-27,29-31,34-39,41-42,44-46H,1-2H3/b12-5+/t15-,16+,26+,27+,29-,30-,31+,34+,35+,36-/m1/s1
• InChIKey: FEEQRZQQJIFQAL-HFJIIVBMSA-N
• XLogP: 1.25
• TPSA: 255.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.67
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 163103957) is [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is C[C@@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c2=O)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is FEEQRZQQJIFQAL-HFJIIVBMSA-N. The full InChI is InChI=1S/C36H36O16/c1-15-26(41)29(44)31(46)35(47-15)49-21-13-22(39)25-23(14-21)50-32(18-6-10-20(38)11-7-18)33(28(25)43)52-36-34(30(45)27(42)16(2)48-36)51-24(40)12-5-17-3-8-19(37)9-4-17/h3-16,26-27,29-31,34-39,41-42,44-46H,1-2H3/b12-5+/t15-,16+,26+,27+,29-,30-,31+,34+,35+,36-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 724.67 g/mol, XLogP of 1.25, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163103957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).