1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate

C51H64O24 — CID 163054258

About 1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate

1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate (PubChem CID 163054258) has the molecular formula C51H64O24 and a molecular weight of 1061.05 g/mol. Its IUPAC name is 1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate.

Molecular Properties

• Compound Name: 1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate
• PubChem CID: 163054258
• Molecular Formula: C51H64O24
• Molecular Weight: 1061.05 g/mol
• Exact Mass: 1060.38
• IUPAC Name: 1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@](CC(=O)OCc2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc2)(CC(C)C)C(=O)OCc2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@@H](OC(=O)C=Cc2ccccc2)[C@H]1O
• InChI: InChI=1S/C51H64O24/c1-26(2)19-51(50(65)68-24-30-11-16-32(17-12-30)70-48-44(63)42(61)39(58)34(22-53)72-48,20-37(56)67-23-29-9-14-31(15-10-29)69-47-43(62)41(60)38(57)33(21-52)71-47)75-49-45(64)46(40(59)35(73-49)25-66-27(3)54)74-36(55)18-13-28-7-5-4-6-8-28/h4-18,26,33-35,38-49,52-53,57-64H,19-25H2,1-3H3/t33-,34+,35-,38+,39+,40+,41+,42+,43+,44-,45-,46+,47+,48+,49+,51-/m1/s1
• InChIKey: VNORMJNLBQYATD-LROSWVFNSA-N
• XLogP: -1.34
• TPSA: 362.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.05
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

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 1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate?

The IUPAC name of 1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate (CID 163054258) is 1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate.

What is the SMILES notation for 1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate?

The canonical SMILES for 1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate is CC(=O)OC[C@H]1O[C@@H](O[C@@](CC(=O)OCc2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc2)(CC(C)C)C(=O)OCc2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@@H](OC(=O)C=Cc2ccccc2)[C@H]1O.

What is the InChIKey of 1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate?

The InChIKey is VNORMJNLBQYATD-LROSWVFNSA-N. The full InChI is InChI=1S/C51H64O24/c1-26(2)19-51(50(65)68-24-30-11-16-32(17-12-30)70-48-44(63)42(61)39(58)34(22-53)72-48,20-37(56)67-23-29-9-14-31(15-10-29)69-47-43(62)41(60)38(57)33(21-52)71-47)75-49-45(64)46(40(59)35(73-49)25-66-27(3)54)74-36(55)18-13-28-7-5-4-6-8-28/h4-18,26,33-35,38-49,52-53,57-64H,19-25H2,1-3H3/t33-,34+,35-,38+,39+,40+,41+,42+,43+,44-,45-,46+,47+,48+,49+,51-/m1/s1.

What are the key properties of 1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate?

1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate has a molecular weight of 1061.05 g/mol, XLogP of -1.34, 22 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate is sourced from PubChem (CID 163054258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).