[(2S,3S,4S,5R)-2-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl benzoate

C49H58O27 — CID 163079955

About [(2S,3S,4S,5R)-2-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl benzoate

[(2S,3S,4S,5R)-2-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl benzoate (PubChem CID 163079955) has the molecular formula C49H58O27 and a molecular weight of 1078.98 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-2-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R)-2-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl benzoate
• PubChem CID: 163079955
• Molecular Formula: C49H58O27
• Molecular Weight: 1078.98 g/mol
• Exact Mass: 1078.32
• IUPAC Name: [(2S,3S,4S,5R)-2-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl benzoate
• SMILES: CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[C@]3(COC(=O)c4ccccc4)O[C@H](CO)[C@H](O)[C@@H]3OC(=O)c3ccccc3)O[C@@H](CO)[C@@H]2OC(=O)C=Cc2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C49H58O27/c1-22(53)66-20-31-34(58)37(61)39(63)47(70-31)72-41-40(71-32(56)15-13-23-12-14-26(54)27(55)16-23)30(19-52)69-48(42(41)73-46-38(62)36(60)33(57)28(17-50)68-46)76-49(21-67-44(64)24-8-4-2-5-9-24)43(35(59)29(18-51)75-49)74-45(65)25-10-6-3-7-11-25/h2-16,28-31,33-43,46-48,50-52,54-55,57-63H,17-21H2,1H3/t28-,29+,30-,31+,33-,34+,35-,36+,37+,38+,39-,40-,41-,42-,43-,46+,47+,48+,49-/m0/s1
• InChIKey: OXTHBVIHMVVIBV-QYKFWPMRSA-N
• XLogP: -3.77
• TPSA: 412.57 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.98
LogP ≤ 5	-3.77
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-2-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2S,3S,4S,5R)-2-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl benzoate (CID 163079955) is [(2S,3S,4S,5R)-2-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2S,3S,4S,5R)-2-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2S,3S,4S,5R)-2-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl benzoate is CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[C@]3(COC(=O)c4ccccc4)O[C@H](CO)[C@H](O)[C@@H]3OC(=O)c3ccccc3)O[C@@H](CO)[C@@H]2OC(=O)C=Cc2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2S,3S,4S,5R)-2-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl benzoate?

The InChIKey is OXTHBVIHMVVIBV-QYKFWPMRSA-N. The full InChI is InChI=1S/C49H58O27/c1-22(53)66-20-31-34(58)37(61)39(63)47(70-31)72-41-40(71-32(56)15-13-23-12-14-26(54)27(55)16-23)30(19-52)69-48(42(41)73-46-38(62)36(60)33(57)28(17-50)68-46)76-49(21-67-44(64)24-8-4-2-5-9-24)43(35(59)29(18-51)75-49)74-45(65)25-10-6-3-7-11-25/h2-16,28-31,33-43,46-48,50-52,54-55,57-63H,17-21H2,1H3/t28-,29+,30-,31+,33-,34+,35-,36+,37+,38+,39-,40-,41-,42-,43-,46+,47+,48+,49-/m0/s1.

What are the key properties of [(2S,3S,4S,5R)-2-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl benzoate?

[(2S,3S,4S,5R)-2-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl benzoate has a molecular weight of 1078.98 g/mol, XLogP of -3.77, 19 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R)-2-[(2R,3S,4S,5S,6S)-4-[(2R,3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 163079955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).