bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate

C47H44O22 — CID 11968428

About bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate

bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate (PubChem CID 11968428) has the molecular formula C47H44O22 and a molecular weight of 960.85 g/mol. Its IUPAC name is bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate.

Molecular Properties

• Compound Name: bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate
• PubChem CID: 11968428
• Molecular Formula: C47H44O22
• Molecular Weight: 960.85 g/mol
• Exact Mass: 960.23
• IUPAC Name: bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate
• SMILES: COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](COC(=O)CC(=O)OC[C@H]5O[C@@H](Oc6cc(O)c7c(=O)cc(-c8ccc(OC)cc8)oc7c6)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1
• InChI: InChI=1S/C47H44O22/c1-60-22-7-3-20(4-8-22)30-15-28(50)38-26(48)11-24(13-32(38)66-30)64-46-44(58)42(56)40(54)34(68-46)18-62-36(52)17-37(53)63-19-35-41(55)43(57)45(59)47(69-35)65-25-12-27(49)39-29(51)16-31(67-33(39)14-25)21-5-9-23(61-2)10-6-21/h3-16,34-35,40-49,54-59H,17-19H2,1-2H3/t34-,35-,40-,41-,42+,43+,44-,45-,46-,47-/m1/s1
• InChIKey: IEINZRDJQQHBJL-UMPXKORQSA-N
• XLogP: 1.21
• TPSA: 330.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.85
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate?

The IUPAC name of bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate (CID 11968428) is bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate.

What is the SMILES notation for bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate?

The canonical SMILES for bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate is COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](COC(=O)CC(=O)OC[C@H]5O[C@@H](Oc6cc(O)c7c(=O)cc(-c8ccc(OC)cc8)oc7c6)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1.

What is the InChIKey of bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate?

The InChIKey is IEINZRDJQQHBJL-UMPXKORQSA-N. The full InChI is InChI=1S/C47H44O22/c1-60-22-7-3-20(4-8-22)30-15-28(50)38-26(48)11-24(13-32(38)66-30)64-46-44(58)42(56)40(54)34(68-46)18-62-36(52)17-37(53)63-19-35-41(55)43(57)45(59)47(69-35)65-25-12-27(49)39-29(51)16-31(67-33(39)14-25)21-5-9-23(61-2)10-6-21/h3-16,34-35,40-49,54-59H,17-19H2,1-2H3/t34-,35-,40-,41-,42+,43+,44-,45-,46-,47-/m1/s1.

What are the key properties of bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate?

bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate has a molecular weight of 960.85 g/mol, XLogP of 1.21, 14 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate is sourced from PubChem (CID 11968428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).