5,7-dihydroxy-3-[(2S,3R,4R,5R,6R)-4-hydroxy-3,5-bis[2-(4-hydroxyphenyl)ethenoxy]-6-methyloxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one

C37H32O12 — CID 162806752

About 5,7-dihydroxy-3-[(2S,3R,4R,5R,6R)-4-hydroxy-3,5-bis[2-(4-hydroxyphenyl)ethenoxy]-6-methyloxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one

5,7-dihydroxy-3-[(2S,3R,4R,5R,6R)-4-hydroxy-3,5-bis[2-(4-hydroxyphenyl)ethenoxy]-6-methyloxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one (PubChem CID 162806752) has the molecular formula C37H32O12 and a molecular weight of 668.65 g/mol. Its IUPAC name is 5,7-dihydroxy-3-[(2S,3R,4R,5R,6R)-4-hydroxy-3,5-bis[2-(4-hydroxyphenyl)ethenoxy]-6-methyloxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 5,7-dihydroxy-3-[(2S,3R,4R,5R,6R)-4-hydroxy-3,5-bis[2-(4-hydroxyphenyl)ethenoxy]-6-methyloxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one
• PubChem CID: 162806752
• Molecular Formula: C37H32O12
• Molecular Weight: 668.65 g/mol
• Exact Mass: 668.19
• IUPAC Name: 5,7-dihydroxy-3-[(2S,3R,4R,5R,6R)-4-hydroxy-3,5-bis[2-(4-hydroxyphenyl)ethenoxy]-6-methyloxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one
• SMILES: C[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC=Cc2ccc(O)cc2)[C@H](O)[C@H]1OC=Cc1ccc(O)cc1
• InChI: InChI=1S/C37H32O12/c1-20-33(45-16-14-21-2-8-24(38)9-3-21)32(44)36(46-17-15-22-4-10-25(39)11-5-22)37(47-20)49-35-31(43)30-28(42)18-27(41)19-29(30)48-34(35)23-6-12-26(40)13-7-23/h2-20,32-33,36-42,44H,1H3/t20-,32-,33+,36-,37+/m1/s1
• InChIKey: GJTSIAVWFVRQMF-PADRUJAGSA-N
• XLogP: 5.58
• TPSA: 188.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	668.65
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-3-[(2S,3R,4R,5R,6R)-4-hydroxy-3,5-bis[2-(4-hydroxyphenyl)ethenoxy]-6-methyloxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one?

The IUPAC name of 5,7-dihydroxy-3-[(2S,3R,4R,5R,6R)-4-hydroxy-3,5-bis[2-(4-hydroxyphenyl)ethenoxy]-6-methyloxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one (CID 162806752) is 5,7-dihydroxy-3-[(2S,3R,4R,5R,6R)-4-hydroxy-3,5-bis[2-(4-hydroxyphenyl)ethenoxy]-6-methyloxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one.

What is the SMILES notation for 5,7-dihydroxy-3-[(2S,3R,4R,5R,6R)-4-hydroxy-3,5-bis[2-(4-hydroxyphenyl)ethenoxy]-6-methyloxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one?

The canonical SMILES for 5,7-dihydroxy-3-[(2S,3R,4R,5R,6R)-4-hydroxy-3,5-bis[2-(4-hydroxyphenyl)ethenoxy]-6-methyloxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one is C[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC=Cc2ccc(O)cc2)[C@H](O)[C@H]1OC=Cc1ccc(O)cc1.

What is the InChIKey of 5,7-dihydroxy-3-[(2S,3R,4R,5R,6R)-4-hydroxy-3,5-bis[2-(4-hydroxyphenyl)ethenoxy]-6-methyloxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one?

The InChIKey is GJTSIAVWFVRQMF-PADRUJAGSA-N. The full InChI is InChI=1S/C37H32O12/c1-20-33(45-16-14-21-2-8-24(38)9-3-21)32(44)36(46-17-15-22-4-10-25(39)11-5-22)37(47-20)49-35-31(43)30-28(42)18-27(41)19-29(30)48-34(35)23-6-12-26(40)13-7-23/h2-20,32-33,36-42,44H,1H3/t20-,32-,33+,36-,37+/m1/s1.

What are the key properties of 5,7-dihydroxy-3-[(2S,3R,4R,5R,6R)-4-hydroxy-3,5-bis[2-(4-hydroxyphenyl)ethenoxy]-6-methyloxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one?

5,7-dihydroxy-3-[(2S,3R,4R,5R,6R)-4-hydroxy-3,5-bis[2-(4-hydroxyphenyl)ethenoxy]-6-methyloxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 668.65 g/mol, XLogP of 5.58, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dihydroxy-3-[(2S,3R,4R,5R,6R)-4-hydroxy-3,5-bis[2-(4-hydroxyphenyl)ethenoxy]-6-methyloxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 162806752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).