[(2R,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

C56H62O30 — CID 162917620

About [(2R,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

[(2R,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate (PubChem CID 162917620) has the molecular formula C56H62O30 and a molecular weight of 1215.08 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
• PubChem CID: 162917620
• Molecular Formula: C56H62O30
• Molecular Weight: 1215.08 g/mol
• Exact Mass: 1214.33
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
• SMILES: O=C(C=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)OC[C@H]1O[C@@H](OC2=Cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2OC(=O)C=Cc2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C56H62O30/c57-18-36-42(68)45(71)48(74)53(82-36)78-26-7-1-22(2-8-26)4-11-39(65)76-21-38-44(70)47(73)52(86-55-51(41(67)32(64)20-77-55)85-40(66)12-5-23-3-9-28(60)30(62)13-23)56(84-38)81-35-17-27-33(79-50(35)24-6-10-29(61)31(63)14-24)15-25(59)16-34(27)80-54-49(75)46(72)43(69)37(19-58)83-54/h1-17,32,36-38,41-64,67-75H,18-21H2/t32-,36-,37-,38-,41+,42-,43-,44-,45+,46+,47+,48-,49-,50-,51-,52-,53-,54-,55+,56-/m1/s1
• InChIKey: MIOMVYRLWRAWIC-WRAYXUNISA-N
• XLogP: -3.14
• TPSA: 479.58 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.08
LogP ≤ 5	-3.14
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', '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 [(2R,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate (CID 162917620) is [(2R,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate is O=C(C=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)OC[C@H]1O[C@@H](OC2=Cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2OC(=O)C=Cc2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

The InChIKey is MIOMVYRLWRAWIC-WRAYXUNISA-N. The full InChI is InChI=1S/C56H62O30/c57-18-36-42(68)45(71)48(74)53(82-36)78-26-7-1-22(2-8-26)4-11-39(65)76-21-38-44(70)47(73)52(86-55-51(41(67)32(64)20-77-55)85-40(66)12-5-23-3-9-28(60)30(62)13-23)56(84-38)81-35-17-27-33(79-50(35)24-6-10-29(61)31(63)14-24)15-25(59)16-34(27)80-54-49(75)46(72)43(69)37(19-58)83-54/h1-17,32,36-38,41-64,67-75H,18-21H2/t32-,36-,37-,38-,41+,42-,43-,44-,45+,46+,47+,48-,49-,50-,51-,52-,53-,54-,55+,56-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

[(2R,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate has a molecular weight of 1215.08 g/mol, XLogP of -3.14, 18 rotatable bonds, 17 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 162917620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).