bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate

C49H62O23 — CID 11693717

About bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate

bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate (PubChem CID 11693717) has the molecular formula C49H62O23 and a molecular weight of 1019.01 g/mol. Its IUPAC name is bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate.

Molecular Properties

• Compound Name: bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate
• PubChem CID: 11693717
• Molecular Formula: C49H62O23
• Molecular Weight: 1019.01 g/mol
• Exact Mass: 1018.37
• IUPAC Name: bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate
• SMILES: CC(C)C[C@](CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@H]1O)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C49H62O23/c1-25(2)18-49(48(63)65-24-28-10-15-30(16-11-28)67-46-42(61)39(58)37(56)32(21-51)69-46,72-47-43(62)40(59)44(33(22-52)70-47)71-34(53)17-12-26-6-4-3-5-7-26)19-35(54)64-23-27-8-13-29(14-9-27)66-45-41(60)38(57)36(55)31(20-50)68-45/h3-17,25,31-33,36-47,50-52,55-62H,18-24H2,1-2H3/b17-12+/t31-,32-,33-,36-,37-,38+,39+,40-,41-,42-,43-,44-,45-,46-,47+,49-/m1/s1
• InChIKey: KEGAFEYNHDLHCA-IKJIXKLRSA-N
• XLogP: -1.91
• TPSA: 356.81 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.01
LogP ≤ 5	-1.91
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate?

The IUPAC name of bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate (CID 11693717) is bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate.

What is the SMILES notation for bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate?

The canonical SMILES for bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate is CC(C)C[C@](CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@H]1O)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.

What is the InChIKey of bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate?

The InChIKey is KEGAFEYNHDLHCA-IKJIXKLRSA-N. The full InChI is InChI=1S/C49H62O23/c1-25(2)18-49(48(63)65-24-28-10-15-30(16-11-28)67-46-42(61)39(58)37(56)32(21-51)69-46,72-47-43(62)40(59)44(33(22-52)70-47)71-34(53)17-12-26-6-4-3-5-7-26)19-35(54)64-23-27-8-13-29(14-9-27)66-45-41(60)38(57)36(55)31(20-50)68-45/h3-17,25,31-33,36-47,50-52,55-62H,18-24H2,1-2H3/b17-12+/t31-,32-,33-,36-,37-,38+,39+,40-,41-,42-,43-,44-,45-,46-,47+,49-/m1/s1.

What are the key properties of bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate?

bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate has a molecular weight of 1019.01 g/mol, XLogP of -1.91, 21 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate is sourced from PubChem (CID 11693717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).